Molecule

ID:30368

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-2-7-8-5-6(13(16)17)3-4-9(8)12-10(7)11(14)15/h3-5,12H,2H2,1H3,(H,14,15)
InChIKey
OEEFADFZZDUNDL-UHFFFAOYSA-N
Canonic Smiles
CCc1c([nH]c2c1cc(cc2)[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1([nH]c2c(c1CC)cc([N+](=O)[O-])cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.441363
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.49959603
LogD (pH = 7.4)
-0.84451604
Log P
2.5475662
Molar Refractivity
61.2451
Polarizability
23.363773
Polar Surface Area
98.91
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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