Molecule

ID:73054

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁ClN₂O₃S
Molecular Mass
308.82474
Exact Mass
308.09614122
Charge
0
InChI
InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H
InChIKey
VIDRYROWYFWGSY-UHFFFAOYSA-N
Canonic Smiles
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C.Cl
Isomeric Smiles
c1(ccc(cc1)NS(=O)(=O)C)C(CNC(C)C)O.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
-1.98
LogD (pH = 5.5)
-3.12
Log P
-0.84
Rotatable Bonds
5
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.64
Polar Surface Area
78.43
Polarizability
29.22
Molar Refractivity
71.12
LOG S
-1.33
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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