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1583-67-1 | 1,2-Benzenedicarboxylic acid, 3-fluoro-
CAS No: 1583-67-1 Catalog No: AG001Q3P MDL No:MFCD00039524
Product Description
Catalog Number:
AG001Q3P
Chemical Name:
1,2-Benzenedicarboxylic acid, 3-fluoro-
CAS Number:
1583-67-1
Molecular Formula:
C8H5FO4
Molecular Weight:
184.1213
MDL Number:
MFCD00039524
IUPAC Name:
3-fluorophthalic acid
InChI:
InChI=1S/C8H5FO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChI Key:
BBCQSMSCEJBIRD-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(F)cccc1C(=O)O
EC Number:
216-433-5
NSC Number:
402999
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.017g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
184.122g/mol
Monoisotopic Mass:
184.017g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach. | Bioorganic & medicinal chemistry 20070101 |
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