Molecule

ID:60468

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₅O₂S
Molecular Mass
333.40866
Exact Mass
333.12594587
Charge
0
InChI
InChI=1S/C15H19N5O2S/c1-3-9-20-13(10-22-12-7-5-4-6-8-12)18-19-15(20)23-11(2)14(21)17-16/h3-8,11H,1,9-10,16H2,2H3,(H,17,21)
InChIKey
KNSFUMMCJLHWSO-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(nnc1SC(C(=O)NN)C)COc1ccccc1
Isomeric Smiles
c1(n(c(nn1)COc1ccccc1)CC=C)SC(C(=O)NN)C
Calculated Properties
JChem
Acid pKa
11.89764
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4312694
LogD (pH = 7.4)
1.4336377
Log P
1.4336808
Molar Refractivity
92.9558
Polarizability
34.903454
Polar Surface Area
95.06
Rotatable Bonds
8
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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