Molecule

ID:74044

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₆
Molecular Mass
214.13234
Exact Mass
214.02258592
Charge
0
InChI
InChI=1S/C7H6N2O6/c1-15-7-3-6(10)4(8(11)12)2-5(7)9(13)14/h2-3,10H,1H3
InChIKey
IASWEPJOUWXONE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
Oc1c(cc(c(c1)OC)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.032823
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.043128014
LogD (pH = 7.4)
-0.50652134
Log P
1.3919775
Molar Refractivity
49.1515
Polarizability
17.505121
Polar Surface Area
121.1
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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