ISDA: 5STG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VOW

IUPAC Name: (4-ethoxyphenyl)-oxidanyl-oxidanylidene-boron

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: C8 H11 B O3

Molecular weight: 165.982

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(4-ethoxyphenyl)boronic acid
OpenEye OEToolkits	2.0.7	(4-ethoxyphenyl)boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCOc1ccc(cc1)B(O)O
InChI	InChI	1.06	InChI=1S/C8H11BO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey	InChI	1.06	WRQNDLDUNQMTCL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cc1)B(O)O
SMILES	CACTVS	3.385	CCOc1ccc(cc1)B(O)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B(c1ccc(cc1)OCC)(O)O
SMILES	OpenEye OEToolkits	2.0.7	B(c1ccc(cc1)OCC)(O)O

Chemical Database Mapping