Molecule

ID:82980

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂S₂
Molecular Mass
311.42298
Exact Mass
311.0762188
Charge
0
InChI
InChI=1S/C13H17N3O2S2/c1-16-6-4-15-13(16)20-10-12(17)14-5-8-19-9-11-3-2-7-18-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,17)
InChIKey
YERWACLSIZIDKW-UHFFFAOYSA-N
Canonic Smiles
O=C(CSc1nccn1C)NCCSCc1ccco1
Isomeric Smiles
n1(c(ncc1)SCC(=O)NCCSCc1ccco1)C
Calculated Properties
JChem
Acid pKa
14.80914
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1325508
LogD (pH = 7.4)
1.2891911
Log P
1.2917054
Molar Refractivity
83.4254
Polarizability
31.934603
Polar Surface Area
60.06
Rotatable Bonds
8
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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