Molecule

ID:61263

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₄
Molecular Mass
218.16564
Exact Mass
218.03275668
Charge
0
InChI
InChI=1S/C10H6N2O4/c13-9-5-6-10(14)11(9)7-1-3-8(4-2-7)12(15)16/h1-6H
InChIKey
CVKDEEISKBRPEQ-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)N1c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(C(=O)C=CC1=O)c1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.185715
LogD (pH = 7.4)
1.1857158
Log P
1.1857158
Molar Refractivity
55.3504
Polarizability
19.957777
Polar Surface Area
83.2
Rotatable Bonds
2
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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