ISDA: 9OZJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EOS

IUPAC Name: (2~{R})-2-phenylcyclopropane-1,1-dicarboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CC2)cc1

InChI: InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2

InChI Key: VFSFCYAQBIPUSL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H10 O4

Molecular weight: 206.195

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-phenylcyclopropane-1,1-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H10O4/c12-9(13)11(10(14)15)6-8(11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKey	InChI	1.06	TYTIFABDVSLOJD-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(C[C@@H]1c2ccccc2)C(O)=O
SMILES	CACTVS	3.385	OC(=O)C1(C[CH]1c2ccccc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2CC2(C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CC2(C(=O)O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	853965
ZINC	ZINC000004765674