Molecule

ID:40433

General Information
Structure
Molecular Formula
C₁₀H₈N₄O₄
Molecular Mass
248.19492
Exact Mass
248.05455476
Charge
0
InChI
InChI=1S/C10H8N4O4/c1-18-10(15)7-2-3-8(9(4-7)14(16)17)13-6-11-5-12-13/h2-6H,1H3
InChIKey
KZFMQWPQIKIILW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)[N+](=O)[O-])n1ncnc1
Isomeric Smiles
c1c(c(cc(c1)C(=O)OC)[N+](=O)[O-])n1ncnc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.3159124
LogD (pH = 7.4)
1.3160046
Log P
1.3160058
Molar Refractivity
62.9438
Polarizability
22.934195
Polar Surface Area
102.83
Rotatable Bonds
4
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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