Molecule

ID:40189

General Information
Structure
Molecular Formula
C₁₃H₇ClF₃NO
Molecular Mass
285.6489896
Exact Mass
285.01682619
Charge
0
InChI
InChI=1S/C13H7ClF3NO/c14-11-5-10(13(15,16)17)6-18-12(11)9-3-1-8(7-19)2-4-9/h1-7H
InChIKey
SKCGIXLICWIBOR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)c1ccc(cc1)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9829614
LogD (pH = 7.4)
3.9830434
Log P
3.9830446
Molar Refractivity
66.0278
Polarizability
25.2286
Polar Surface Area
29.96
Rotatable Bonds
3
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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