Molecule

ID:113696

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃S
Molecular Mass
227.28496
Exact Mass
227.0517183
Charge
0
InChI
InChI=1S/C12H9N3S/c13-9-5-3-8(4-6-9)11-15-10-2-1-7-14-12(10)16-11/h1-7H,13H2
InChIKey
IVSNYGRJULLELG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nc2c(s1)nccc2
Isomeric Smiles
c1(sc2c(n1)cccn2)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4574165
LogD (pH = 7.4)
2.4590843
Log P
2.4591057
Molar Refractivity
74.7264
Polarizability
25.482452
Polar Surface Area
51.8
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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