Molecule

ID:97643

General Information
Structure
Molecular Formula
C₈H₄F₃NO
Molecular Mass
187.1186696
Exact Mass
187.02449841
Charge
0
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3,13H
InChIKey
NQJQWKVZBALRHB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(O)cc(c1)C(F)(F)F
Isomeric Smiles
N#Cc1cc(cc(c1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
7.998785
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4022596
LogD (pH = 7.4)
2.3068032
Log P
2.4036252
Molar Refractivity
39.7342
Polarizability
14.0722
Polar Surface Area
44.02
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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