Molecule

ID:60467

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₆OS
Molecular Mass
318.39732
Exact Mass
318.12628023
Charge
0
InChI
InChI=1S/C14H18N6OS/c1-2-8-20-12(9-16-11-6-4-3-5-7-11)18-19-14(20)22-10-13(21)17-15/h2-7,16H,1,8-10,15H2,(H,17,21)
InChIKey
WRSYYHZTEFEHOF-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(nnc1SCC(=O)NN)CNc1ccccc1
Isomeric Smiles
n1(c(nnc1CNc1ccccc1)SCC(=O)NN)CC=C
Calculated Properties
JChem
Acid pKa
12.117775
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.49215958
LogD (pH = 7.4)
0.49531785
Log P
0.49536598
Molar Refractivity
92.1925
Polarizability
33.521896
Polar Surface Area
97.86
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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