Molecule

ID:13162

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄S
Molecular Mass
258.34206
Exact Mass
258.09391747
Charge
0
InChI
InChI=1S/C13H14N4S/c1-8-10(7-12-15-16-13(18)17(12)2)9-5-3-4-6-11(9)14-8/h3-6,14H,7H2,1-2H3,(H,16,18)
InChIKey
BYZVOCXJMZFPRF-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c2c(c1Cc1n[nH]c(=S)n1C)cccc2
Isomeric Smiles
c1ccc2c(c1)[nH]c(c2Cc1n(c(=S)[nH]n1)C)C
Calculated Properties
JChem
Acid pKa
7.8294387
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.6844735
LogD (pH = 7.4)
2.560971
Log P
2.6863503
Molar Refractivity
77.0113
Polarizability
30.411856
Polar Surface Area
43.42
Rotatable Bonds
2
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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