Molecule

ID:51675

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₂O
Molecular Mass
178.1630832
Exact Mass
178.05424107
Charge
0
InChI
InChI=1S/C9H7FN2O/c1-5(13)8-6-2-3-11-9(6)12-4-7(8)10/h2-4H,1H3,(H,11,12)
InChIKey
QOCUJDISJMTOMI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(F)cnc2c1cc[nH]2
Isomeric Smiles
c1(cnc2c(c1C(=O)C)cc[nH]2)F
Calculated Properties
JChem
Acid pKa
14.41904
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9221457
LogD (pH = 7.4)
0.92214686
Log P
0.9221469
Molar Refractivity
45.5594
Polarizability
17.40422
Polar Surface Area
45.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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