Molecule

ID:13945

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂ClNOS
Molecular Mass
275.83788
Exact Mass
275.11106301
Charge
0
InChI
InChI=1S/C13H21NOS.ClH/c1-11(2)9-15-13-5-3-12(4-6-13)10-16-8-7-14;/h3-6,11H,7-10,14H2,1-2H3;1H
InChIKey
AMLSWAWLUWUASD-UHFFFAOYSA-N
Canonic Smiles
NCCSCc1ccc(cc1)OCC(C)C.Cl
Isomeric Smiles
c1(ccc(cc1)CSCCN)OCC(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.13084592
LogD (pH = 7.4)
0.6384549
Log P
2.8742373
Molar Refractivity
71.9139
Polarizability
28.50374
Polar Surface Area
35.25
Rotatable Bonds
7
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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