ISDA: 9T3G

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JTA

IUPAC Name: (6~{S})-6-pyridin-2-yl-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)nc1

InChI: InChI=1S/C13H13NO/c1-2-7-14-12(3-1)11-5-4-10-6-8-15-13(10)9-11/h1-3,6-8,11H,4-5,9H2/t11-/m0/s1

InChI Key: LTNKPOSVRWERRP-NSHDSACASA-N

Physiochemical Descriptor:

Formula: C14 H13 N O3

Molecular weight: 243.258

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{S})-6-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13NO3/c16-14(17)11-8-18-13-7-9(4-5-10(11)13)12-3-1-2-6-15-12/h1-3,6,8-9H,4-5,7H2,(H,16,17)/t9-/m0/s1
InChIKey	InChI	1.06	DLXYMLFLJUKFHM-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)c3ccccn3
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3ccccn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)[C@H]2CCc3c(coc3C2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)C2CCc3c(coc3C2)C(=O)O