Molecule

ID:14211

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₃N₃
Molecular Mass
237.6094896
Exact Mass
237.02805958
Charge
0
InChI
InChI=1S/C8H6F3N3.ClH/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7;/h1-3H,12H2,(H,13,14);1H
InChIKey
CELIWBMVPASHHG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]c(n2)C(F)(F)F.Cl
Isomeric Smiles
c12c([nH]c(n1)C(F)(F)F)cc(cc2)N.Cl
Calculated Properties
JChem
Acid pKa
9.934385
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.678729
LogD (pH = 7.4)
1.6847681
Log P
1.6859714
Molar Refractivity
45.1198
Polarizability
16.8975
Polar Surface Area
54.7
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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