ISDA: 9T0T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JS1

IUPAC Name: (6~{R})-6-(2-bromanyl-6-chloranyl-phenyl)-4-oxidanylidene-6,7-dihydro-5~{H}-1-benzofuran-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@H](c2ccccc2)Cc2occc21

InChI: InChI=1S/C14H12O2/c15-13-8-11(10-4-2-1-3-5-10)9-14-12(13)6-7-16-14/h1-7,11H,8-9H2/t11-/m0/s1

InChI Key: ZBLGFZJESZQWMC-NSHDSACASA-N

Physiochemical Descriptor:

Formula: C15 H10 Br Cl O4

Molecular weight: 369.595

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H10BrClO4/c16-9-2-1-3-10(17)13(9)7-4-11(18)14-8(15(19)20)6-21-12(14)5-7/h1-3,6-7H,4-5H2,(H,19,20)/t7-/m0/s1
InChIKey	InChI	1.06	MYVPHVNRGCNDMP-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CC(=O)c12)c3c(Cl)cccc3Br
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CC(=O)c12)c3c(Cl)cccc3Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Br)[C@@H]2Cc3c(c(co3)C(=O)O)C(=O)C2)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Br)C2Cc3c(c(co3)C(=O)O)C(=O)C2)Cl