Molecule

ID:44662

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₆
Molecular Mass
254.1962
Exact Mass
254.05388605
Charge
0
InChI
InChI=1S/C10H10N2O6/c13-10(14)3-1-2-7-4-5-8(11(15)16)6-9(7)12(17)18/h4-6H,1-3H2,(H,13,14)
InChIKey
SWEYUZMSQYUAIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1(c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])CCCC(=O)O
Calculated Properties
JChem
Acid pKa
2.7288835
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.3219205
LogD (pH = 7.4)
-1.1191138
Log P
2.3800998
Molar Refractivity
61.217
Polarizability
22.175245
Polar Surface Area
128.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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