Molecule

ID:74231

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17)
InChIKey
QJXDYMISGLBANE-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)c1nnc([nH]1)S
Isomeric Smiles
n1c([nH]c(n1)c1ccc(cc1)CCCCC)S
Calculated Properties
JChem
Acid pKa
7.920642
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9865866
LogD (pH = 7.4)
3.864066
Log P
3.9882476
Molar Refractivity
85.2589
Polarizability
28.743341
Polar Surface Area
41.57
Rotatable Bonds
5
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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