Molecule

ID:100212

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClF₃N₂O
Molecular Mass
312.6743296
Exact Mass
312.02772523
Charge
0
InChI
InChI=1S/C14H8ClF3N2O/c15-12-7-10(14(16,17)18)8-20-13(12)21-11-3-1-9(2-4-11)5-6-19/h1-4,7-8H,5H2
InChIKey
VAYDRKDLUFLJHY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
14.078032
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0279083
LogD (pH = 7.4)
4.0279083
Log P
4.0279083
Molar Refractivity
71.5208
Polarizability
26.398037
Polar Surface Area
45.91
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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