Structural Complex
Chemical ID: A1J76
IUPAC Name: ~{N}-phenylethanamide
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 O
Molecular weight: 135.163
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 1
Rotatable Bonds: 2
Heavy Atoms: 10
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-phenylethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
InChIKey InChI 1.06 FZERHIULMFGESH-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1ccccc1
SMILES CACTVS 3.385 CC(=O)Nc1ccccc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccccc1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccccc1
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL269644
PubChem 904
ChEBI CHEBI:28884
SureChEMBL 24681
HMDB HMDB0001250
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