Molecule

ID:19781

General Information
Structure
Molecular Formula
C₁₇H₁₁ClF₃NO
Molecular Mass
337.7235496
Exact Mass
337.04812632
Charge
0
InChI
InChI=1S/C17H11ClF3NO/c18-13-6-8-15(12-4-2-1-3-11(12)13)23-16-7-5-10(9-14(16)22)17(19,20)21/h1-9H,22H2
InChIKey
SPFQIOPPAXMBIN-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccc(c2c1cccc2)Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2c3c(c(cc2)Cl)cccc3)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.841005
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.115811
LogD (pH = 7.4)
5.115975
Log P
5.115977
Molar Refractivity
84.2279
Polarizability
32.13382
Polar Surface Area
35.25
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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