isatin

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11), and canonical SMILES descriptor[cheminf_000007]: O=C1C(=O)Nc2c1cccc2, and by the IUPAC name[cheminf_000107]: 1H-indole-2,3-dione.

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-43681

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本数据集所描述的物理化学实体（physical chemical entity[CHEBI_24431]）与分子（molecule[CHEBI_25367]）相关联。
该分子（molecule[CHEBI_25367]）可通过以下结构描述符（structural descriptors[cheminf_000085]）进行表征：
InChI描述符（InChI descriptor[cheminf_000113]）：InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)；标准SMILES描述符（canonical SMILES descriptor[cheminf_000007]）：O=C1C(=O)Nc2c1cccc2；以及IUPAC名称（IUPAC name[cheminf_000107]）：1H-吲哚-2,3-二酮。

该物理化学实体（physical chemical entity[CHEBI_24431]）包含一种组分溶剂（component solvent[CHEBI_46787]），其可通过标准SMILES描述符（canonical SMILES descriptor[cheminf_000007]）表征：

该物理化学实体（physical chemical entity[CHEBI_24431]）在科研数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-43681

该物理化学实体（physical chemical entity[CHEBI_24431]）可通过以下物理描述符（physical descriptors[CHEMINF_000025]）表征：
熔点描述符（Melting point descriptor[CHEMINF_000256]）：
沸点描述符（Boiling point descriptor[CHEMINF_000257]）：
折射率描述符（Refractive index descriptor[CHEMINF_000253]）：

该物理化学实体（physical chemical entity[CHEBI_24431]）还可通过以下检测分析项目（assays[OBI:0000070][CHMO:0001133]）进行表征：
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0001150 | 1H-1H相关光谱法（1H-1H COSY）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
CHMO:0001148 | 1H-13C异核多键相干谱（13C-1H HMBC）

该物理化学实体（physical chemical entity[CHEBI_24431]）已被提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，其对应的样本编号为：

所用本体包括：
CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（即针对化学实体的信息实体，chemical information ontology）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）