Molecule

ID:97254

General Information
Structure
Molecular Formula
C₉H₇FN₂O
Molecular Mass
178.1630832
Exact Mass
178.05424107
Charge
0
InChI
InChI=1S/C9H7FN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey
UUIDVOMRKXGYHN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1noc(c1)N
Isomeric Smiles
n1c(c2ccc(cc2)F)cc(o1)N
Calculated Properties
JChem
Acid pKa
15.775514
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7738241
LogD (pH = 7.4)
1.7739325
Log P
1.7739339
Molar Refractivity
46.4343
Polarizability
18.053333
Polar Surface Area
52.05
Rotatable Bonds
1
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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