Molecule

ID:46794

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClF₂NO
Molecular Mass
263.7113464
Exact Mass
263.08884826
Charge
0
InChI
InChI=1S/C12H15F2NO.ClH/c13-11-2-1-3-12(14)10(11)8-16-7-9-4-5-15-6-9;/h1-3,9,15H,4-8H2;1H
InChIKey
PKUKCKKPIYQRCC-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1COCC1CNCC1)F.Cl
Isomeric Smiles
c1(c(F)cccc1F)COCC1CNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4047045
LogD (pH = 7.4)
-1.2980925
Log P
1.8357735
Molar Refractivity
58.3325
Polarizability
22.228104
Polar Surface Area
21.26
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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