Molecule

ID:12920

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-18(16,17)8-11/h1-4,11,13H,5-8H2,(H,14,15)
InChIKey
MOJLIMGDPWKZAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CNC1CCS(=O)(=O)C1
Isomeric Smiles
C1C(CS(=O)(=O)C1)NCc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.831034
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5001214
LogD (pH = 7.4)
-2.5575933
Log P
-2.496855
Molar Refractivity
67.1132
Polarizability
26.877882
Polar Surface Area
83.47
Rotatable Bonds
4
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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