Molecule

ID:88622

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c1-12-6(9)4-2-5(7-3-4)8(10)11/h2-3,7H,1H3
InChIKey
ZTWHUNPGEGHLDC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]c(c1)[N+](=O)[O-]
Isomeric Smiles
[nH]1c(cc(c1)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.9148555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.95069337
LogD (pH = 7.4)
-0.08341337
Log P
1.0858821
Molar Refractivity
39.4201
Polarizability
14.530681
Polar Surface Area
87.91
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
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Molecule Details
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References
Bioactivity
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