Molecule

ID:99485

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClF₃N
Molecular Mass
245.6281896
Exact Mass
245.02191157
Charge
0
InChI
InChI=1S/C11H7ClF3N/c1-6-5-9(12)7-3-2-4-8(10(7)16-6)11(13,14)15/h2-5H,1H3
InChIKey
FHGWTLJPECDLOJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Cl)c2c(n1)c(ccc2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2cccc(c12)C(F)(F)F)Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7434757
LogD (pH = 7.4)
3.7441552
Log P
3.7441638
Molar Refractivity
55.3493
Polarizability
21.63091
Polar Surface Area
12.89
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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