Molecule

ID:44521

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₄
Molecular Mass
279.29178
Exact Mass
279.12190604
Charge
0
InChI
InChI=1S/C13H17N3O4/c1-14-5-7-15(8-6-14)12-4-3-10(16(18)19)9-11(12)13(17)20-2/h3-4,9H,5-8H2,1-2H3
InChIKey
YEWNCBNFPSRCKN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])C(=O)OC)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.11357631
LogD (pH = 7.4)
1.6359229
Log P
1.8718704
Molar Refractivity
75.8867
Polarizability
27.812176
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
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Molecule Details
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References
Bioactivity
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