Molecule

ID:19752

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClF₄NO
Molecular Mass
305.6553328
Exact Mass
305.02305444
Charge
0
InChI
InChI=1S/C13H8ClF4NO/c14-9-6-8(2-3-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6H,19H2
InChIKey
BXCMXXDAPNMQMW-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccc(c(c1)Cl)F)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2cc(c(cc2)F)Cl)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.854328
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.269106
LogD (pH = 7.4)
4.269201
Log P
4.269202
Molar Refractivity
67.9941
Polarizability
24.673828
Polar Surface Area
35.25
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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