ISDA: 4ZA7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4LV

IUPAC Name: (2E)-2-methyl-3-phenylprop-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: C10 H10 O2

Molecular weight: 162.185

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2E)-2-methyl-3-phenylprop-2-enoic acid
OpenEye OEToolkits	1.9.2	(E)-2-methyl-3-phenyl-prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C/C(C(O)=O)=C\c1ccccc1
InChI	InChI	1.03	InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+
InChIKey	InChI	1.03	XNCRUNXWPDJHGV-BQYQJAHWSA-N
SMILES_CANONICAL	CACTVS	3.385	C\C(=C/c1ccccc1)C(O)=O
SMILES	CACTVS	3.385	CC(=Cc1ccccc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C/C(=C\c1ccccc1)/C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	CC(=Cc1ccccc1)C(=O)O

Chemical Database Mapping