Molecule

ID:85165

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₅
Molecular Mass
251.19556
Exact Mass
251.0542204
Charge
0
InChI
InChI=1S/C10H9N3O5/c1-6(14)11-3-2-7-4-8(12(15)16)5-9(10(7)11)13(17)18/h4-5H,2-3H2,1H3
InChIKey
KQQKPOGPCKAIFD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCc2c1c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])CCN2C(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
19.997454
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.9948791
LogD (pH = 7.4)
0.9948791
Log P
0.9948791
Molar Refractivity
61.9959
Polarizability
22.101664
Polar Surface Area
111.95
Rotatable Bonds
2
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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