Molecule

ID:27344

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS₂
Molecular Mass
253.34384
Exact Mass
253.03435399
Charge
0
InChI
InChI=1S/C10H11N3OS2/c1-6(9(14)13-11)15-10-12-7-4-2-3-5-8(7)16-10/h2-6H,11H2,1H3,(H,13,14)
InChIKey
VOGBLLDTRYGTIG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Sc1nc2c(s1)cccc2)C
Isomeric Smiles
c1(nc2c(s1)cccc2)SC(C(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.079004
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0555227
LogD (pH = 7.4)
2.0578954
Log P
2.0579343
Molar Refractivity
66.3933
Polarizability
26.859167
Polar Surface Area
68.01
Rotatable Bonds
3
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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