Molecule

ID:10495

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₂NO
Molecular Mass
169.1282064
Exact Mass
169.03392023
Charge
0
InChI
InChI=1S/C8H5F2NO/c9-5-1-4-2-7(12)11-8(4)6(10)3-5/h1,3H,2H2,(H,11,12)
InChIKey
SHPZWXNWJLWGQK-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c(N1)c(F)cc(c2)F
Isomeric Smiles
c1(cc(c2c(c1)CC(=O)N2)F)F
Calculated Properties
JChem
Acid pKa
11.715463
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3574538
LogD (pH = 7.4)
1.357434
Log P
1.3574541
Molar Refractivity
40.0177
Polarizability
13.996134
Polar Surface Area
29.1
Rotatable Bonds
0
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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