Molecule

ID:54729

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,9H2,1H3
InChIKey
ZGVYPBINPLNBDH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(C(=O)OC)cc1)N)[O-]
Calculated Properties
JChem
Acid pKa
15.197728
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.737781
LogD (pH = 7.4)
1.737781
Log P
1.737781
Molar Refractivity
50.1084
Polarizability
17.875196
Polar Surface Area
98.14
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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