Molecule

ID:91130

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂S
Molecular Mass
246.285
Exact Mass
246.04629857
Charge
0
InChI
InChI=1S/C12H10N2O2S/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H,13H2
InChIKey
QREMWHOIUTWWSC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1Sc1ccccc1[N+](=O)[O-]
Isomeric Smiles
Nc1c(cccc1)Sc1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2719378
LogD (pH = 7.4)
3.2730393
Log P
3.2730534
Molar Refractivity
70.7672
Polarizability
25.962118
Polar Surface Area
71.84
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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