ISDA: 9SUD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JP7

IUPAC Name: 3-[3-(hydroxymethyl)pyrrol-1-yl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)cc1

InChI: InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H

InChI Key: GEZGAZKEOUKLBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 N O3

Molecular weight: 217.221

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[3-(hydroxymethyl)pyrrol-1-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H11NO3/c14-8-9-4-5-13(7-9)11-3-1-2-10(6-11)12(15)16/h1-7,14H,8H2,(H,15,16)
InChIKey	InChI	1.06	HQXBMSHJQMGHJW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccn(c1)c2cccc(c2)C(O)=O
SMILES	CACTVS	3.385	OCc1ccn(c1)c2cccc(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)n2ccc(c2)CO)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)n2ccc(c2)CO)C(=O)O