ISDA: 5dtk

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5F3

IUPAC Name: 3,5-di(pyridin-4-yl)benzoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ccncc2)cc(-c2ccncc2)c1

InChI: InChI=1S/C16H12N2/c1-2-15(13-4-8-17-9-5-13)12-16(3-1)14-6-10-18-11-7-14/h1-12H

InChI Key: SYGVWHHZHJNDJN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H12 N2 O2

Molecular weight: 276.289

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3,5-di(pyridin-4-yl)benzoic acid
OpenEye OEToolkits	1.9.2	3,5-dipyridin-4-ylbenzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)c2cc(c1ccncc1)cc(c2)c3ccncc3
InChI	InChI	1.03	InChI=1S/C17H12N2O2/c20-17(21)16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h1-11H,(H,20,21)
InChIKey	InChI	1.03	NNTKTJCJOPINGZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(cc(c1)c2ccncc2)c3ccncc3
SMILES	CACTVS	3.385	OC(=O)c1cc(cc(c1)c2ccncc2)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3
SMILES	OpenEye OEToolkits	1.9.2	c1cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3

Chemical Database Mapping

Database	Reference ID
PubChem	46316420
SureChEMBL	SCHEMBL5924950