Molecule

ID:40665

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃S
Molecular Mass
249.71448
Exact Mass
249.02264193
Charge
0
InChI
InChI=1S/C9H11NO3S.ClH/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H
InChIKey
JQZLJYCNKBOYGK-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)S(=O)(=O)C.Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)CN)cc1)C.Cl
Calculated Properties
JChem
Acid pKa
17.799831
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8953382
LogD (pH = 7.4)
-0.65657777
Log P
-0.552928
Molar Refractivity
53.8241
Polarizability
21.589796
Polar Surface Area
77.23
Rotatable Bonds
3
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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