Molecule

ID:36860

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₅O₃S
Molecular Mass
345.3763
Exact Mass
345.08956037
Charge
0
InChI
InChI=1S/C15H15N5O3S/c1-10-9-14(18-11(2)17-10)20-24(22,23)13-5-3-12(4-6-13)19-15(21)7-8-16/h3-6,9H,7H2,1-2H3,(H,19,21)(H,17,18,20)
InChIKey
YPVZHNQNYHHUSY-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C
Isomeric Smiles
Cc1cc(nc(C)n1)NS(=O)(=O)c1ccc(cc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
6.70074
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.93017614
LogD (pH = 7.4)
0.44665173
Log P
0.95815974
Molar Refractivity
89.2703
Polarizability
33.57936
Polar Surface Area
124.84
Rotatable Bonds
4
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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