Molecule

ID:39920

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂S
Molecular Mass
260.31158
Exact Mass
260.06194863
Charge
0
InChI
InChI=1S/C13H12N2O2S/c16-15(17)10-3-1-9(2-4-10)13-11-6-8-18-12(11)5-7-14-13/h1-4,6,8,13-14H,5,7H2
InChIKey
ASFTWKZVZQBHNX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)C1NCCc2c1ccs2
Isomeric Smiles
s1ccc2c1CCNC2c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.72943
LogD (pH = 7.4)
2.463784
Log P
3.2085888
Molar Refractivity
71.2234
Polarizability
26.67639
Polar Surface Area
57.85
Rotatable Bonds
2
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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