Molecule

ID:77249

General Information
Structure
Molecular Formula
C₈H₆N₂O₇
Molecular Mass
242.14244
Exact Mass
242.01750054
Charge
0
InChI
InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3
InChIKey
UMELTKSLWXJXNZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1O)C(=O)OC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
4.506946
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.2273793
LogD (pH = 7.4)
0.41088536
Log P
2.203126
Molar Refractivity
54.7136
Polarizability
19.485535
Polar Surface Area
138.17
Rotatable Bonds
4
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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