Molecule

ID:90716

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂S
Molecular Mass
220.24772
Exact Mass
220.03064851
Charge
0
InChI
InChI=1S/C10H8N2O2S/c11-8-6-7(10-2-1-5-15-10)3-4-9(8)12(13)14/h1-6H,11H2
InChIKey
AVLRTOLFIYWLBH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1N)c1cccs1
Isomeric Smiles
Nc1c(ccc(c1)c1cccs1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.261956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.158677
LogD (pH = 7.4)
3.1586773
Log P
3.1586773
Molar Refractivity
60.1092
Polarizability
22.930916
Polar Surface Area
71.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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