Molecule

ID:36719

General Information
Structure
Molecular Formula
C₁₅H₉N₃S
Molecular Mass
263.31706
Exact Mass
263.0517183
Charge
0
InChI
InChI=1S/C15H9N3S/c19-15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17-18-15/h1-8H,(H,16,18,19)
InChIKey
RLIWLPICMPQBAG-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2c(n1)c1ccccc1c1c2cccc1
Isomeric Smiles
n1c(nnc2c1c1c(c3c2cccc3)cccc1)S
Calculated Properties
JChem
Acid pKa
9.880921
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5820723
LogD (pH = 7.4)
3.5807106
Log P
3.5820897
Molar Refractivity
79.148
Polarizability
33.509148
Polar Surface Area
38.67
Rotatable Bonds
0
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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