Molecule

ID:10101

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₆S
Molecular Mass
271.24656
Exact Mass
271.01505801
Charge
0
InChI
InChI=1S/C10H9NO6S/c1-18(16,17)8-2-3-9(7(5-12)6-13)10(4-8)11(14)15/h2-7H,1H3
InChIKey
DEDOAYHMNVGYGD-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)C=O
Isomeric Smiles
S(=O)(=O)(C)c1ccc(c(c1)[N+](=O)[O-])C(C=O)C=O
Calculated Properties
JChem
Acid pKa
-1.522378
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-3.3903909
LogD (pH = 7.4)
-3.390455
Log P
-0.19126679
Molar Refractivity
63.1348
Polarizability
24.048779
Polar Surface Area
114.1
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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