Molecule

ID:48396

General Information
Structure
Molecular Formula
C₁₃H₁₆ClF₃N₂O
Molecular Mass
308.7271496
Exact Mass
308.09032548
Charge
0
InChI
InChI=1S/C13H16ClF3N2O/c1-19(8-9-2-4-20-5-3-9)12-11(14)6-10(7-18-12)13(15,16)17/h6-7,9H,2-5,8H2,1H3
InChIKey
MPROCLVEFOAPRU-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncc(cc1Cl)C(F)(F)F)CC1CCOCC1
Isomeric Smiles
c1(ncc(C(F)(F)F)cc1Cl)N(CC1CCOCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.356785
LogD (pH = 7.4)
3.361692
Log P
3.361755
Molar Refractivity
72.7152
Polarizability
26.548203
Polar Surface Area
25.36
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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