ISDA: 4CUU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Y6M

IUPAC Name: (2R)-1,2,3,4-tetrahydroquinoline-2,7-diol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCCN2

InChI: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2

InChI Key: LBUJPTNKIBCYBY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H11 N O2

Molecular weight: 165.189

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
OpenEye OEToolkits	1.7.6	1,2,3,4-tetrahydroquinoline-2,7-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc2c(c1)NC(O)CC2
InChI	InChI	1.03	InChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,9-12H,2,4H2
InChIKey	InChI	1.03	PZQZHZIVKKFGLF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCc2ccc(O)cc2N1
SMILES	CACTVS	3.385	O[CH]1CCc2ccc(O)cc2N1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)NC(CC2)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1O)NC(CC2)O

Chemical Database Mapping

Database	Reference ID
PubChem	130195807
SureChEMBL	SCHEMBL19088009