ISDA: 6UMZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QBV

IUPAC Name: (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic 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: C9 H7 Br O3

Molecular weight: 243.054

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
OpenEye OEToolkits	2.0.7	(~{E})-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O
InChI	InChI	1.03	InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
InChIKey	InChI	1.03	HOZXBZABAJSGDX-DUXPYHPUSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)/C=C/c1ccc(O)c(Br)c1
SMILES	CACTVS	3.385	OC(=O)C=Cc1ccc(O)c(Br)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1/C=C/C(=O)O)Br)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=CC(=O)O)Br)O

Chemical Database Mapping

Database	Reference ID
PubChem	12416133
SureChEMBL	6023871