Molecule

ID:1726

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₄
Molecular Mass
289.2866
Exact Mass
289.10625598
Charge
0
InChI
InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKey
MSYGAHOHLUJIKV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nn(c1C)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
O=[N+]([O-])c1cccc(c1)n1c(C)c(c(n1)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.690132
LogD (pH = 7.4)
2.6902633
Log P
2.690265
Molar Refractivity
78.2595
Polarizability
29.099598
Polar Surface Area
89.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.5
LOG S
-3.44
Solubility (Water)
1.06e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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