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272 : Summary

Code

272

One-letter code

X

Molecule name

4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
OpenEye OEToolkits 1.5.0 4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

Formula

C13 H9 N O4

Formal charge

0

Molecular weight

243.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2oc1cc(O)ccc1c2c3ccc(O)cc3O
SMILES CACTVS 3.341 Oc1ccc(c(O)c1)c2noc3cc(O)ccc23
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)onc2c3ccc(cc3O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(c(O)c1)c2noc3cc(O)ccc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)onc2c3ccc(cc3O)O

IUPAC InChI

InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H

IUPAC InChI key

NBTXJDAHLMMIGY-UHFFFAOYSA-N
272

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned