Molecule
ID:94142
General Information
Molecular Formula
C₇H₆F₂N₂O
Molecular Mass
172.1321464
Exact Mass
172.04481926
Charge
0
InChI
InChI=1S/C7H6F2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
SBBRRSKIPTXBCO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Nc1ccc(cc1F)F
Isomeric Smiles
Fc1c(ccc(c1)F)NC(=O)N
Calculated Properties
JChem
Acid pKa
11.7506075
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.1628143
LogD (pH = 7.4)
1.1627961
Log P
1.1628145
Molar Refractivity
40.0305
Polarizability
14.061897
Polar Surface Area
55.12
Rotatable Bonds
1
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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