Molecule

ID:52010

General Information
Structure
Molecular Formula
C₁₃H₉N₃S
Molecular Mass
239.29566
Exact Mass
239.0517183
Charge
0
InChI
InChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H/b16-15+
InChIKey
ZTXNMMXJFVCQPD-FOCLMDBBSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)/N=N/c1ccccc1
Isomeric Smiles
c1(ccc(cc1)/N=N/c1ccccc1)N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.4009614
LogD (pH = 7.4)
5.4009647
Log P
5.4009647
Molar Refractivity
77.4399
Polarizability
27.280294
Polar Surface Area
37.08
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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