ISDA: 9T1V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JS4

IUPAC Name: (6~{R})-6-(2-chloranyl-6-fluoranyl-phenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2CCc3ccoc3C2)cc1

InChI: InChI=1S/C14H14O/c1-2-4-11(5-3-1)13-7-6-12-8-9-15-14(12)10-13/h1-5,8-9,13H,6-7,10H2/t13-/m1/s1

InChI Key: DHZOPZQEXUFNBH-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C15 H12 Cl F O3

Molecular weight: 294.705

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{R})-6-(2-chloranyl-6-fluoranyl-phenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H12ClFO3/c16-11-2-1-3-12(17)14(11)8-4-5-9-10(15(18)19)7-20-13(9)6-8/h1-3,7-8H,4-6H2,(H,18,19)/t8-/m1/s1
InChIKey	InChI	1.06	IZNOWJMNWKQZBS-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@@H](CCc12)c3c(F)cccc3Cl
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3c(F)cccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)[C@@H]2CCc3c(coc3C2)C(=O)O)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)C2CCc3c(coc3C2)C(=O)O)F