Molecule

ID:46828

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClF₃N₂O
Molecular Mass
310.7430296
Exact Mass
310.10597555
Charge
0
InChI
InChI=1S/C13H17F3N2O.ClH/c14-13(15,16)11-3-4-12(18-9-11)19-7-5-10-2-1-6-17-8-10;/h3-4,9-10,17H,1-2,5-8H2;1H
InChIKey
MDKBIFGGFRUZSD-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)OCCC1CCCNC1)(F)F.Cl
Isomeric Smiles
C(c1cnc(cc1)OCCC1CNCCC1)(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61526114
LogD (pH = 7.4)
-0.2391371
Log P
2.6191359
Molar Refractivity
66.2269
Polarizability
24.896477
Polar Surface Area
34.15
Rotatable Bonds
5
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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