Molecule

ID:42343

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀ClF₃N₂O₂
Molecular Mass
354.7110096
Exact Mass
354.03828991
Charge
0
InChI
InChI=1S/C16H10ClF3N2O2/c17-12-6-10(16(18,19)20)7-21-15(12)22-8-9(5-14(23)24)11-3-1-2-4-13(11)22/h1-4,6-8H,5H2,(H,23,24)
InChIKey
WEQCGUNOIZXTOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cn(c2c1cccc2)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1(c2ncc(cc2Cl)C(F)(F)F)cc(c2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0251923
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5846798
LogD (pH = 7.4)
0.87170464
Log P
4.0748
Molar Refractivity
92.3808
Polarizability
31.441444
Polar Surface Area
55.12
Rotatable Bonds
4
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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