Molecule

ID:37590

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃S₂
Molecular Mass
251.37102
Exact Mass
251.05508943
Charge
0
InChI
InChI=1S/C11H13N3S2/c12-10-13-14-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,13)
InChIKey
IGXCUMJMYIDAMV-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SCCCc1ccccc1
Isomeric Smiles
s1c(nnc1N)SCCCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.496324
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2700062
LogD (pH = 7.4)
3.270008
Log P
3.270008
Molar Refractivity
71.8129
Polarizability
26.4966
Polar Surface Area
51.8
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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