Molecule

ID:22145

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₄
Molecular Mass
279.29178
Exact Mass
279.12190604
Charge
0
InChI
InChI=1S/C13H17N3O4/c1-2-20-13(17)10-3-4-11(12(9-10)16(18)19)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKey
QAGYBERSNPLRAY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N1CCNCC1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0826381
LogD (pH = 7.4)
0.513861
Log P
1.8456304
Molar Refractivity
75.3406
Polarizability
27.812958
Polar Surface Area
87.39
Rotatable Bonds
5
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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