Molecule

ID:124497

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₄
Molecular Mass
248.19492
Exact Mass
248.05455476
Charge
0
InChI
InChI=1S/C10H8N4O4/c15-9(16)5-8-11-10(13-12-8)6-2-1-3-7(4-6)14(17)18/h1-4H,5H2,(H,15,16)(H,11,12,13)
InChIKey
LFOYGSMUYMPANW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1[nH]nc(n1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
n1c(n[nH]c1CC(=O)O)c1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
3.1379652
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.35139045
LogD (pH = 7.4)
-1.5160513
Log P
1.991781
Molar Refractivity
72.4401
Polarizability
22.717438
Polar Surface Area
124.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
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References
Bioactivity
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