ISDA: 30XK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J8R

IUPAC Name: 3-cyclopropylbenzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CC2)cc1

InChI: InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2

InChI Key: VFSFCYAQBIPUSL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H10 O2

Molecular weight: 162.185

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-cyclopropylbenzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H10O2/c11-10(12)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2,(H,11,12)
InChIKey	InChI	1.06	RQRAQQYDNSRVRK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc(c1)C2CC2
SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)C2CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)C2CC2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)C2CC2

Chemical Database Mapping