Molecule

ID:7312

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₄N
Molecular Mass
203.1363128
Exact Mass
203.03581205
Charge
0
InChI
InChI=1S/C9H5F4N/c10-8-6(4-5-14)2-1-3-7(8)9(11,12)13/h1-3H,4H2
InChIKey
VUUVDTMSSVKPDJ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1F)C(F)(F)F
Isomeric Smiles
C(#N)Cc1c(c(ccc1)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
11.873314
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6894932
LogD (pH = 7.4)
2.6894789
Log P
2.6894934
Molar Refractivity
42.535
Polarizability
14.909969
Polar Surface Area
23.79
Rotatable Bonds
2
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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