Molecule

ID:79579

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₂O₃S₂
Molecular Mass
318.45538
Exact Mass
318.10718457
Charge
0
InChI
InChI=1S/C7H8O3S.C6H14N2S/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-7-6(9-3)8-5-2/h2-5H,1H3,(H,8,9,10);4-5H2,1-3H3,(H,7,8)
InChIKey
OEVWRUQKHDVBDD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O.CCN/C(=N/CC)/SC
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)O.N(=C(\NCC)/SC)/CC
Calculated Properties
JChem
Acid pKa
-2.1372879
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7088225
LogD (pH = 7.4)
-0.7088248
Log P
1.6675739
Molar Refractivity
41.7217
Polarizability
16.707253
Polar Surface Area
54.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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