Structural Complex
Chemical ID: A1JJC
IUPAC Name: N-Phenylglycine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C8 H9 N O2
Molecular weight: 151.163
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 11
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-phenylazanylethanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
InChIKey InChI 1.06 NPKSPKHJBVJUKB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)CNc1ccccc1
SMILES CACTVS 3.385 OC(=O)CNc1ccccc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)NCC(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NCC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 66025
ChEBI 55477
ZINC ZINC000000389534
SureChEMBL SCHEMBL41828
HMDB HMDB0255227
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