Molecule

ID:101892

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c1-8-10(7-11(16)15-13)14-12(17-8)9-5-3-2-4-6-9/h2-6H,7,13H2,1H3,(H,15,16)
InChIKey
ZTRZCZGJROPELE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1nc(sc1C)c1ccccc1
Isomeric Smiles
n1c(sc(c1CC(=O)NN)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.6072035
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2205129
LogD (pH = 7.4)
2.2228181
Log P
2.2228498
Molar Refractivity
78.6662
Polarizability
26.452387
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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