Molecule

ID:4924

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₄S
Molecular Mass
318.7765
Exact Mass
318.04410565
Charge
0
InChI
InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey
OWYKAFABUYXQLE-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(cc1N)Cl
Isomeric Smiles
Cc1cc(c(cc1Cl)N)S(=O)(=O)N1CCC[C@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.2176557
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8599737
LogD (pH = 7.4)
-2.033319
Log P
1.4109058
Molar Refractivity
75.9266
Polarizability
29.541237
Polar Surface Area
100.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.56
LOG S
-2.33
Solubility (Water)
1.51e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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