Molecule

ID:30642

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClNOS
Molecular Mass
221.74744
Exact Mass
221.06411282
Charge
0
InChI
InChI=1S/C9H15NOS.ClH/c1-7(11)5-10-6-9-4-3-8(2)12-9;/h3-4,7,10-11H,5-6H2,1-2H3;1H
InChIKey
XJDDCXMCNDCZLQ-UHFFFAOYSA-N
Canonic Smiles
CC(CNCc1ccc(s1)C)O.Cl
Isomeric Smiles
s1c(ccc1C)CNCC(O)C.Cl
Calculated Properties
JChem
Acid pKa
15.295986
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2412131
LogD (pH = 7.4)
0.19736442
Log P
1.8168099
Molar Refractivity
51.9633
Polarizability
20.249197
Polar Surface Area
32.26
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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