Molecule

ID:54732

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₄S
Molecular Mass
303.33302
Exact Mass
303.0565289
Charge
0
InChI
InChI=1S/C15H13NO4S/c1-10-3-6-12(7-4-10)21-14-9-11(15(17)20-2)5-8-13(14)16(18)19/h3-9H,1-2H3
InChIKey
XCZJXKQJMHVPIP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Sc1ccc(cc1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(Sc2ccc(cc2)C)cc(C(=O)OC)cc1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.618878
LogD (pH = 7.4)
4.618878
Log P
4.618878
Molar Refractivity
83.1333
Polarizability
31.022984
Polar Surface Area
72.12
Rotatable Bonds
5
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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