Molecule

ID:110361

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₄O₅
Molecular Mass
288.21572
Exact Mass
288.04946938
Charge
0
InChI
InChI=1S/C12H8N4O5/c17-10-4-1-8(2-5-10)13-14-11-6-3-9(15(18)19)7-12(11)16(20)21/h1-7,17H
InChIKey
SQAYGJNMLDVSHZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
Oc1ccc(cc1)/N=N/c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.654934
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
3.9525313
LogD (pH = 7.4)
3.7650747
Log P
3.9555426
Molar Refractivity
77.0073
Polarizability
26.060177
Polar Surface Area
136.59
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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