Molecule

ID:36981

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₈
Molecular Mass
341.2735
Exact Mass
341.08591446
Charge
0
InChI
InChI=1S/C13H15N3O8/c1-3-23-12(17)11(13(18)24-4-2)14-9-6-5-8(15(19)20)7-10(9)16(21)22/h5-7,11,14H,3-4H2,1-2H3
InChIKey
MPHCNHFCIHRMIT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])NC(C(=O)OCC)C(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.987863
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.4405026
LogD (pH = 7.4)
1.9520208
Log P
2.4536977
Molar Refractivity
82.0013
Polarizability
29.950369
Polar Surface Area
156.27
Rotatable Bonds
10
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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