Molecule

ID:53650

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)10-5-4-8-15(9-10)12-11(16(18)19)6-3-7-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKey
OIJRLGDWFBHZPR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCCN(C1)c1ncccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(N2CC(C(=O)OCC)CCC2)nccc1)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.1293082
LogD (pH = 7.4)
2.1297731
Log P
2.129779
Molar Refractivity
73.7135
Polarizability
27.290644
Polar Surface Area
88.25
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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