Molecule

ID:99744

General Information
Structure
Molecular Formula
C₈H₄F₃NO
Molecular Mass
187.1186696
Exact Mass
187.02449841
Charge
0
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey
QZTWVDCKDWZCLV-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
N(=C=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.76065
LogD (pH = 7.4)
2.76065
Log P
2.76065
Molar Refractivity
41.1037
Polarizability
13.963217
Polar Surface Area
29.43
Rotatable Bonds
2
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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