Molecule

ID:9371

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₂N
Molecular Mass
153.1288064
Exact Mass
153.03900561
Charge
0
InChI
InChI=1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey
OBMYMTSBABEPIB-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(F)cc(c1)F
Isomeric Smiles
c1(cc(cc(c1)CC#N)F)F
Calculated Properties
JChem
Acid pKa
12.702546
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9543468
LogD (pH = 7.4)
1.9543446
Log P
1.9543469
Molar Refractivity
36.7777
Polarizability
13.282122
Polar Surface Area
23.79
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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