CAS 891-43-0 | Benzoxazole, 5-nitro-2-phenyl- | CAS Number 891-43-0

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891-43-0 | Benzoxazole, 5-nitro-2-phenyl-

CAS No: 891-43-0 Catalog No: AG003WWX MDL No:MFCD00603147

Product Description

Catalog Number:

AG003WWX

Chemical Name:

Benzoxazole, 5-nitro-2-phenyl-

CAS Number:

891-43-0

Molecular Formula:

C13H8N2O3

Molecular Weight:

240.2142

MDL Number:

MFCD00603147

IUPAC Name:

5-nitro-2-phenyl-1,3-benzoxazole

InChI:

InChI=1S/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)14-13(18-12)9-4-2-1-3-5-9/h1-8H

InChI Key:

PBRISAFILDFQFS-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1ccc2c(c1)nc(o2)c1ccccc1

Properties

Complexity:

312

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

240.053g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

240.218g/mol

Monoisotopic Mass:

240.053g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

71.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.3

Literature

Title	Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
3D-QSAR analysis on benzazole derivatives as eukaryotic topoisomerase II inhibitors by using comparative molecular field analysis method.	Bioorganic & medicinal chemistry 20051201