Molecule

ID:55664

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClFN₂OS
Molecular Mass
302.7953432
Exact Mass
302.06559004
Charge
0
InChI
InChI=1S/C13H15FN2OS.ClH/c1-17-13-16-9-12(18-13)8-15-7-6-10-2-4-11(14)5-3-10;/h2-5,9,15H,6-8H2,1H3;1H
InChIKey
WSJYPYWLCPARHK-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(s1)CNCCc1ccc(cc1)F.Cl
Isomeric Smiles
c1(ncc(s1)CNCCc1ccc(F)cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.16160679
LogD (pH = 7.4)
1.8155386
Log P
3.0052419
Molar Refractivity
69.819
Polarizability
26.88654
Polar Surface Area
34.15
Rotatable Bonds
6
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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