Molecule

ID:18274

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c1-9-4-6-10(7-5-9)12-11(8-16(2)3)17-13(14)15-12/h4-7H,8H2,1-3H3,(H2,14,15)
InChIKey
KWYWXJMTLIFSKE-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1sc(nc1c1ccc(cc1)C)N)C
Isomeric Smiles
c1(c(nc(s1)N)c1ccc(cc1)C)CN(C)C
Calculated Properties
JChem
Acid pKa
16.532578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.048695613
LogD (pH = 7.4)
1.5826797
Log P
3.1076958
Molar Refractivity
73.5723
Polarizability
29.01667
Polar Surface Area
42.15
Rotatable Bonds
3
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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