Molecule

ID:10474

General Information
Structure
Molecular Formula
C₁₃H₁₁F₃N₂O
Molecular Mass
268.2344496
Exact Mass
268.08234764
Charge
0
InChI
InChI=1S/C13H11F3N2O/c14-13(15,16)10-3-1-9(2-4-10)12(19)7-11-8-17-5-6-18-11/h1-6,8,12,19H,7H2
InChIKey
WFHVBNWEFACURM-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccc(cc1)C(F)(F)F)Cc1nccnc1
Isomeric Smiles
C(Cc1cnccn1)(O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.123358
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7511142
LogD (pH = 7.4)
1.7511243
Log P
1.7511245
Molar Refractivity
62.9938
Polarizability
23.47378
Polar Surface Area
46.01
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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