Molecule

ID:112700

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₅
Molecular Mass
248.19162
Exact Mass
248.04332137
Charge
0
InChI
InChI=1S/C11H8N2O5/c1-18-6-2-3-7(9(4-6)13(16)17)8-5-10(14)12-11(8)15/h2-5H,1H3,(H,12,14,15)
InChIKey
NDXGYQBKTQHDKC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)[N+](=O)[O-])C1=CC(=O)NC1=O
Isomeric Smiles
COc1ccc(C2=CC(=O)NC2=O)c(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.872299
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8144796
LogD (pH = 7.4)
0.81305313
Log P
0.81449777
Molar Refractivity
61.5914
Polarizability
22.595112
Polar Surface Area
101.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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