Molecule

ID:12307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂S
Molecular Mass
275.79482
Exact Mass
275.0746775
Charge
0
InChI
InChI=1S/C12H17NO2S.ClH/c1-10-2-4-11(5-3-10)16(14,15)12-6-8-13-9-7-12;/h2-5,12-13H,6-9H2,1H3;1H
InChIKey
HGXSRSRLEBTQIH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)C1CCNCC1.Cl
Isomeric Smiles
c1(ccc(cc1)C)S(=O)(=O)C1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
19.990551
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8126158
LogD (pH = 7.4)
-0.4322958
Log P
1.2751124
Molar Refractivity
65.0932
Polarizability
26.231642
Polar Surface Area
46.17
Rotatable Bonds
2
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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