Molecule
ID:82453
General Information
Molecular Formula
C₁₃H₁₅NO₄S₂
Molecular Mass
313.3925
Exact Mass
313.04424997
Charge
0
InChI
InChI=1S/C13H15NO4S2/c1-3-8-20(16,17)10-9-19-12(13(15)18-2)11(10)14-6-4-5-7-14/h4-7,9H,3,8H2,1-2H3
InChIKey
BALAJZMYNUOHTD-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)c1csc(c1n1cccc1)C(=O)OC
Isomeric Smiles
S(=O)(=O)(c1csc(c1n1cccc1)C(=O)OC)CCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2393
LogD (pH = 7.4)
2.2393
Log P
2.2393
Molar Refractivity
87.9188
Polarizability
31.138218
Polar Surface Area
65.37
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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