Molecule

ID:124246

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₄S
Molecular Mass
320.79238
Exact Mass
320.05975571
Charge
0
InChI
InChI=1S/C12H16N2O4S.ClH/c1-13-6-8-14(9-7-13)19(17,18)11-4-2-10(3-5-11)12(15)16;/h2-5H,6-9H2,1H3,(H,15,16);1H
InChIKey
ISDZZZCTOJIPIK-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O.Cl
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)C)c1ccc(C(=O)O)cc1.Cl
Calculated Properties
JChem
Acid pKa
3.4656005
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8776181
LogD (pH = 7.4)
-2.777581
Log P
-1.818288
Molar Refractivity
71.3156
Polarizability
28.001621
Polar Surface Area
77.92
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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