Molecule
ID:98434
General Information
Molecular Formula
C₇H₇F₂N₃O
Molecular Mass
187.1467864
Exact Mass
187.0557183
Charge
0
InChI
InChI=1S/C7H7F2N3O/c8-7(9,6(13)12-10)5-3-1-2-4-11-5/h1-4H,10H2,(H,12,13)
InChIKey
OSRYCTVAVRNCIL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(c1ccccn1)(F)F
Isomeric Smiles
n1c(cccc1)C(C(=O)NN)(F)F
Calculated Properties
JChem
Acid pKa
7.969554
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.44109872
LogD (pH = 7.4)
0.3531776
Log P
0.44376212
Molar Refractivity
41.2618
Polarizability
15.38538
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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