Molecule

ID:40432

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂S
Molecular Mass
247.27306
Exact Mass
247.04154754
Charge
0
InChI
InChI=1S/C11H9N3O2S/c12-8-4-1-2-6-10(8)17-11-9(14(15)16)5-3-7-13-11/h1-7H,12H2
InChIKey
KWHAFGBGJHCFIH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1Sc1ncccc1[N+](=O)[O-]
Isomeric Smiles
c1(c(Sc2c(N)cccc2)nccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6493032
LogD (pH = 7.4)
2.6498318
Log P
2.6498387
Molar Refractivity
68.9238
Polarizability
25.094784
Polar Surface Area
84.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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