ISDA: 1U3S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 797

IUPAC Name: 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2cc(-c3noc4ccccc34)ccc2c1

InChI: InChI=1S/C17H11NO/c1-2-6-13-11-14(10-9-12(13)5-1)17-15-7-3-4-8-16(15)19-18-17/h1-11H

InChI Key: KMGJHEHLASZYDI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H11 N O3

Molecular weight: 277.274

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3-(6-hydroxynaphthalen-2-yl)-1,2-benzisoxazol-6-ol
OpenEye OEToolkits	1.5.0	3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc4ccc3cc(c2noc1cc(O)ccc12)ccc3c4
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1
SMILES	CACTVS	3.341	Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc2c1cc(cc2)O)c3c4ccc(cc4on3)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc2c1cc(cc2)O)c3c4ccc(cc4on3)O
InChI	InChI	1.03	InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
InChIKey	InChI	1.03	LCGSYJVWLGYWTD-UHFFFAOYSA-N

Chemical Database Mapping