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100754-93-6 | Benzeneacetic acid, 2-[(2-chloro-6-fluorophenyl)amino]-
CAS No: 100754-93-6 Catalog No: AG0002U1 MDL No:
Product Description
Catalog Number:
AG0002U1
Chemical Name:
Benzeneacetic acid, 2-[(2-chloro-6-fluorophenyl)amino]-
CAS Number:
100754-93-6
Molecular Formula:
C14H11ClFNO2
Molecular Weight:
279.6940
IUPAC Name:
2-[2-(2-chloro-6-fluoroanilino)phenyl]acetic acid
InChI:
InChI=1S/C14H11ClFNO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
InChI Key:
XGVIWQRWYMJWCJ-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccccc1Nc1c(F)cccc1Cl
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
279.695g/mol
Monoisotopic Mass:
279.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Molecular determinants for the selective inhibition of cyclooxygenase-2 by lumiracoxib. | The Journal of biological chemistry 20070601 |
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