Molecule

ID:52174

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₇
Molecular Mass
270.1956
Exact Mass
270.04880067
Charge
0
InChI
InChI=1S/C10H10N2O7/c13-7(8(14)10(16)17)9(15)11-5-1-3-6(4-2-5)12(18)19/h1-4,7-8,13-14H,(H,11,15)(H,16,17)
InChIKey
UEJFXRDWAWAUFQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(=O)O)O)O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(C(O)C(O)C(=O)Nc1ccc(cc1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
2.7927473
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.101699
LogD (pH = 7.4)
-3.9491599
Log P
-0.4545138
Molar Refractivity
61.8154
Polarizability
22.851286
Polar Surface Area
152.68
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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