Molecule

ID:83274

General Information
Structure
Molecular Formula
C₁₄H₁₁NO₃S
Molecular Mass
273.30704
Exact Mass
273.04596422
Charge
0
InChI
InChI=1S/C14H11NO3S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-9H,1H3
InChIKey
PISSEQSHPLGJCY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)C
Isomeric Smiles
[N+](=O)(c1cc(ccc1Sc1ccc(cc1)C)C=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.3279033
LogD (pH = 7.4)
4.3279033
Log P
4.3279033
Molar Refractivity
77.692
Polarizability
28.482904
Polar Surface Area
62.89
Rotatable Bonds
4
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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