Molecule

ID:87534

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₄
Molecular Mass
221.16958
Exact Mass
221.04365572
Charge
0
InChI
InChI=1S/C9H7N3O4/c1-5(13)16-7-2-6-4-10-11-9(6)8(3-7)12(14)15/h2-4H,1H3,(H,10,11)
InChIKey
HTXSKDSGGTXTRR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1cc2cn[nH]c2c(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1[nH]nc2)OC(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
12.512385
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8435498
LogD (pH = 7.4)
0.84354955
Log P
0.8435528
Molar Refractivity
54.5302
Polarizability
21.0059
Polar Surface Area
100.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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