Molecule

ID:44943

General Information
Structure
Molecular Formula
C₈H₅FN₂O
Molecular Mass
164.1365032
Exact Mass
164.03859101
Charge
0
InChI
InChI=1S/C8H5FN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11)
InChIKey
RPBDGPLCGCJDOM-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2c(C=O)c[nH]c2nc1
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)C=O)F
Calculated Properties
JChem
Acid pKa
12.604006
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0769917
LogD (pH = 7.4)
1.076999
Log P
1.0770017
Molar Refractivity
41.7406
Polarizability
15.574717
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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