Molecule

ID:86209

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃NO₂S
Molecular Mass
331.38772
Exact Mass
331.06669966
Charge
0
InChI
InChI=1S/C20H13NO2S/c22-13-18-14-7-1-3-9-16(14)20(17-10-4-2-8-15(17)18)24-19-11-5-6-12-21(19)23/h1-13H
InChIKey
JZPQWOQCZPHXRN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c2ccccc2c(c2c1cccc2)Sc1cccc[n+]1[O-]
Isomeric Smiles
[n+]1(ccccc1Sc1c2c(c(c3ccccc13)C=O)cccc2)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9824994
LogD (pH = 7.4)
3.9824998
Log P
3.9824998
Molar Refractivity
98.9809
Polarizability
39.55426
Polar Surface Area
42.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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