Molecule

ID:77313

General Information
Structure
Molecular Formula
C₁₀H₇NO₆
Molecular Mass
237.16568
Exact Mass
237.02733695
Charge
0
InChI
InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)
InChIKey
GJAIAEVUUHUHTE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2OCOc2cc1/C=C/C(=O)O
Isomeric Smiles
O1COc2c1cc(c(c2)[N+](=O)[O-])/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
2.8718338
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.87853193
LogD (pH = 7.4)
-1.7886654
Log P
1.6993039
Molar Refractivity
55.1473
Polarizability
20.730764
Polar Surface Area
98.9
Rotatable Bonds
3
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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