Molecule

ID:116304

General Information
Structure
Molecular Formula
C₁₃H₁₁N₃S
Molecular Mass
241.31154
Exact Mass
241.06736837
Charge
0
InChI
InChI=1S/C13H11N3S/c1-2-6-12-11(5-1)16-13(17-12)15-9-10-4-3-7-14-8-10/h1-8H,9H2,(H,15,16)
InChIKey
WYAOWBJMLVWESE-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)CNc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.434623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.701891
LogD (pH = 7.4)
2.7762506
Log P
2.7773006
Molar Refractivity
69.2515
Polarizability
27.293673
Polar Surface Area
37.81
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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