Molecule

ID:73625

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂S₂
Molecular Mass
253.30078
Exact Mass
252.99796848
Charge
0
InChI
InChI=1S/C9H7N3O2S2/c10-6-3-1-2-4-7(6)15-9-11-5-8(16-9)12(13)14/h1-5H,10H2
InChIKey
HMGOYRDBYTYTKZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1Sc1ncc(s1)[N+](=O)[O-]
Isomeric Smiles
n1c(Sc2c(cccc2)N)sc(c1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7818
LogD (pH = 7.4)
2.7820885
Log P
2.7820923
Molar Refractivity
64.6088
Polarizability
23.882519
Polar Surface Area
84.73
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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