Molecule

ID:78398

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c17-12-14-13(9-5-2-6-10-13)15-16(12)11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,14,17)
InChIKey
MUADWFSXXPVRAV-UHFFFAOYSA-N
Canonic Smiles
SC1=NC2(NN1c1ccccc1)CCCCC2
Isomeric Smiles
N1=C(N(c2ccccc2)NC21CCCCC2)S
Calculated Properties
JChem
Acid pKa
6.949689
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8145678
LogD (pH = 7.4)
3.3286974
Log P
3.8300896
Molar Refractivity
93.2298
Polarizability
28.138168
Polar Surface Area
27.63
Rotatable Bonds
1
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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