Molecule

ID:41319

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-17-10-4-2-9(3-5-10)6-13-11(14)7-18-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
YPXMMDXZXALGKO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=O)CSCC(=O)O
Isomeric Smiles
C(=O)(NCc1ccc(cc1)OC)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9186409
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0473194
LogD (pH = 7.4)
-2.6634474
Log P
0.5404136
Molar Refractivity
69.1508
Polarizability
26.888208
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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