Molecule

ID:40147

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)15-9-7-14(8-10-15)11-3-5-12(6-4-11)16(18)19/h3-6H,2,7-10H2,1H3
InChIKey
DRMNLUNMWNYMQU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)N1CCN(CC1)C(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0713866
LogD (pH = 7.4)
2.0713868
Log P
2.0713868
Molar Refractivity
74.5048
Polarizability
27.46719
Polar Surface Area
78.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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