ISDA: 9XBS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AHC

IUPAC Name: 4-AMINOHYDROCINNAMIC ACID

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: C9 H11 N O2

Molecular weight: 165.189

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3-(4-aminophenyl)propanoic acid
OpenEye OEToolkits	1.5.0	3-(4-aminophenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCc1ccc(N)cc1
SMILES_CANONICAL	CACTVS	3.341	Nc1ccc(CCC(O)=O)cc1
SMILES	CACTVS	3.341	Nc1ccc(CCC(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCC(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCC(=O)O)N
InChI	InChI	1.03	InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
InChIKey	InChI	1.03	WXOHKMNWMKZMND-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB03210
PubChem	75451
SureChEMBL	73828