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127767-40-2 | 4H-1-Benzopyran-4-one, 6-chloro-2-(3-nitrophenyl)-
CAS No: 127767-40-2 Catalog No: AG000XEF MDL No:
Product Description
Catalog Number:
AG000XEF
Chemical Name:
4H-1-Benzopyran-4-one, 6-chloro-2-(3-nitrophenyl)-
CAS Number:
127767-40-2
Molecular Formula:
C15H8ClNO4
Molecular Weight:
301.6813
IUPAC Name:
6-chloro-2-(3-nitrophenyl)chromen-4-one
InChI:
InChI=1S/C15H8ClNO4/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20/h1-8H
InChI Key:
DKCAUMRZSZVJCP-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)c(=O)cc(o2)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.014g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.682g/mol
Monoisotopic Mass:
301.014g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| QSAR modeling of the interaction of flavonoids with GABA(A) receptor. | European journal of medicinal chemistry 20080801 |
| 3D-QSAR model of flavonoids binding at benzodiazepine site in GABAA receptors. | Journal of medicinal chemistry 20010607 |
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