Molecule

ID:34049

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂S
Molecular Mass
271.29446
Exact Mass
271.04154754
Charge
0
InChI
InChI=1S/C13H9N3O2S/c14-8-9-7-10(16(17)18)5-6-12(9)19-13-4-2-1-3-11(13)15/h1-7H,15H2
InChIKey
SGPNXSCJLITVEU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Sc1ccccc1N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Sc2c(N)cccc2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.128296
LogD (pH = 7.4)
3.129139
Log P
3.1291497
Molar Refractivity
76.4888
Polarizability
27.79923
Polar Surface Area
95.63
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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