ISDA: 3RV6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RVA

IUPAC Name: 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C\c1ccccc1)\Oc1ccccc1

InChI: InChI=1S/C14H12O/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1-12H/b12-11-

InChI Key: SAFZQLDSMLNONX-QXMHVHEDSA-N

Physiochemical Descriptor:

Formula: C16 H12 O6

Molecular weight: 300.263

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
OpenEye OEToolkits	1.7.6	2-oxidanyl-3-[(Z)-3-oxidanyl-3-oxidanylidene-1-phenyl-prop-1-en-2-yl]oxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2cccc(O/C(C(=O)O)=C\c1ccccc1)c2O
InChI	InChI	1.03	InChI=1S/C16H12O6/c17-14-11(15(18)19)7-4-8-12(14)22-13(16(20)21)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)(H,20,21)/b13-9-
InChIKey	InChI	1.03	GJZVTQNBNWGGSJ-LCYFTJDESA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/c2ccccc2
SMILES	CACTVS	3.370	OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)/C=C(/C(=O)O)\Oc2cccc(c2O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	46934154
ZINC	ZINC000095920818