Molecule

ID:27637

General Information
Structure
MolImage
Molecular Formula
C₈H₃ClF₃NO
Molecular Mass
221.5637296
Exact Mass
220.98552606
Charge
0
InChI
InChI=1S/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKey
WEPYOPYMWSHRIW-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(N=C=O)c(cc1)Cl)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3646946
LogD (pH = 7.4)
3.3646946
Log P
3.3646946
Molar Refractivity
45.9085
Polarizability
15.992307
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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