Molecule

ID:78724

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₇
Molecular Mass
256.16902
Exact Mass
256.03315061
Charge
0
InChI
InChI=1S/C9H8N2O7/c12-8(13)2-1-5-3-6(10(15)16)9(14)7(4-5)11(17)18/h3-4,14H,1-2H2,(H,12,13)
InChIKey
NZNKSEVNZBZPCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)CCC(=O)O)[N+](=O)[O-])O)[O-]
Calculated Properties
JChem
Acid pKa
2.4552827
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-2.841819
LogD (pH = 7.4)
-3.719452
Log P
1.6319659
Molar Refractivity
58.5969
Polarizability
21.078863
Polar Surface Area
149.17
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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