ISDA: 30HG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J6O

IUPAC Name: (3-amino-4-methylphenyl)carbamic 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: C8 H10 N2 O2

Molecular weight: 166.177

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 1

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3-azanyl-4-methyl-phenyl)carbamic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H10N2O2/c1-5-2-3-6(4-7(5)9)10-8(11)12/h2-4,10H,9H2,1H3,(H,11,12)
InChIKey	InChI	1.06	PTOQEKZVLXKPRM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(NC(O)=O)cc1N
SMILES	CACTVS	3.385	Cc1ccc(NC(O)=O)cc1N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1N)NC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1N)NC(=O)O