Molecule

ID:82975

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃S₂
Molecular Mass
297.3931
Exact Mass
297.04933535
Charge
0
InChI
InChI=1S/C13H15NO3S2/c15-19(16,13-6-2-1-3-7-13)14-8-10-18-11-12-5-4-9-17-12/h1-7,9,14H,8,10-11H2
InChIKey
KPXDSBFBWKRPBC-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccccc1)NCCSCc1ccco1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)NCCSCc1ccco1
Calculated Properties
JChem
Acid pKa
10.182714
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1203482
LogD (pH = 7.4)
2.1197221
Log P
2.120356
Molar Refractivity
77.4452
Polarizability
30.66123
Polar Surface Area
59.31
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
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References
Bioactivity
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