Molecule

ID:9324

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N
Molecular Mass
185.1458496
Exact Mass
185.04523386
Charge
0
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKey
JOIYKSLWXLFGGR-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(ccc1)C(F)(F)F)CC#N
Calculated Properties
JChem
Acid pKa
13.757355
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5467916
LogD (pH = 7.4)
2.5467913
Log P
2.5467916
Molar Refractivity
42.3186
Polarizability
15.012769
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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