Molecule

ID:14899

General Information
Structure
Molecular Formula
C₉H₇F₂N₃O₂
Molecular Mass
227.1675864
Exact Mass
227.05063292
Charge
0
InChI
InChI=1S/C9H7F2N3O2/c1-4-2-6(7(10)11)14-8(13-4)5(3-12-14)9(15)16/h2-3,7H,1H3,(H,15,16)
InChIKey
YYIJNWNMCIXAJD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C(F)F)n2c(n1)c(cn2)C(=O)O
Isomeric Smiles
n12c(c(cn2)C(=O)O)nc(cc1C(F)F)C
Calculated Properties
JChem
Acid pKa
3.4670062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2738436
LogD (pH = 7.4)
-2.6343982
Log P
0.7510148
Molar Refractivity
60.5828
Polarizability
18.096972
Polar Surface Area
67.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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