Molecule

ID:44331

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₂NO
Molecular Mass
157.1175064
Exact Mass
157.03392023
Charge
0
InChI
InChI=1S/C7H5F2NO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H/b10-4+
InChIKey
PGWOZJHFLGQGDU-ONNFQVAWSA-N
Canonic Smiles
O/N=C/c1c(F)cccc1F
Isomeric Smiles
c1(c(F)cccc1F)/C=N/O
Calculated Properties
JChem
Acid pKa
9.659506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9806012
LogD (pH = 7.4)
1.9782591
Log P
1.9806318
Molar Refractivity
36.8965
Polarizability
13.077231
Polar Surface Area
32.59
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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