Molecule

ID:40771

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈ClF₃N₂O
Molecular Mass
324.6850296
Exact Mass
324.02772523
Charge
0
InChI
InChI=1S/C15H8ClF3N2O/c16-12-5-10(15(17,18)19)6-20-14(12)21-7-9(8-22)11-3-1-2-4-13(11)21/h1-8H
InChIKey
VAXNPSOTXPROHH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1(c2ncc(cc2Cl)C(F)(F)F)cc(c2c1cccc2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1193585
LogD (pH = 7.4)
4.1193995
Log P
4.1194
Molar Refractivity
87.6572
Polarizability
29.093822
Polar Surface Area
34.89
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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