C11H14N2O3

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/C11H14N2O3/c1-13(2)11(14)16-12-8-9-4-6-10(15-3)7-5-9/h4-8H,1-3H3/b12-8+, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)/C=N/OC(=O)N(C)C, and by the IUPAC name[cheminf_000107]: .

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-56974

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:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)

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

本实体为与分子（molecule）[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。
该分子[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/C11H14N2O3/c1-13(2)11(14)16-12-8-9-4-6-10(15-3)7-5-9/h4-8H,1-3H3/b12-8+
规范化SMILES（canonical SMILES）描述符[cheminf_000007]：COc1ccc(cc1)/C=N/OC(=O)N(C)C
以及IUPAC名称（IUPAC name）[cheminf_000107]：（未填写）
该物理化学实体[CHEBI_24431]包含组分溶剂（component solvent）[CHEBI_46787]，其通过规范化SMILES描述符[cheminf_000007]表征：
该物理化学实体[CHEBI_24431]已在科研数据仓储（research data repository）chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中完成注册，对应样本编号为：CRS-56974
该物理化学实体[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[CHEBI_24431]还可通过以下分析检测实验（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy，13C NMR）
CHMO:0002541 | 高分辨电喷雾电离飞行时间质谱法（high-resolution electrospray ionisation time-of-flight mass spectrometry，HR-ESI-TOF-MS）
该物理化学实体[CHEBI_24431]已提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology，KIT）分子档案库，对应样本编号为：
所用本体（ontologies）包括：
CHEBI：生物兴趣化学实体本体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，针对化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）