Molecule

ID:33296

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₆OS
Molecular Mass
306.38662
Exact Mass
306.12628023
Charge
0
InChI
InChI=1S/C13H18N6OS/c1-9-5-3-4-6-10(9)15-7-11-17-18-13(19(11)2)21-8-12(20)16-14/h3-6,15H,7-8,14H2,1-2H3,(H,16,20)
InChIKey
NTPDMMUPPHERBU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)CNc1ccccc1C
Isomeric Smiles
n1(c(nnc1CNc1c(C)cccc1)SCC(=O)NN)C
Calculated Properties
JChem
Acid pKa
11.989938
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.27441832
LogD (pH = 7.4)
0.27748787
Log P
0.27753752
Molar Refractivity
88.071
Polarizability
31.776226
Polar Surface Area
97.86
Rotatable Bonds
6
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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