Molecule

ID:55926

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂S
Molecular Mass
239.29412
Exact Mass
239.07284767
Charge
0
InChI
InChI=1S/C10H13N3O2S/c11-13-10(15)7-16-6-9(14)12-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,14)(H,13,15)
InChIKey
JMXILJDBUHDEGU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSCC(=O)Nc1ccccc1
Isomeric Smiles
C(=O)(NN)CSCC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.405915
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.1146738
LogD (pH = 7.4)
-0.11227279
Log P
-0.11223808
Molar Refractivity
65.9397
Polarizability
24.61199
Polar Surface Area
84.22
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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