Molecule

ID:82473

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₄
Molecular Mass
281.30766
Exact Mass
281.1375561
Charge
0
InChI
InChI=1S/C13H19N3O4/c1-5-19-12(17)10(13(18)20-6-2)8-14-11-7-9(3)15-16(11)4/h7-8,14H,5-6H2,1-4H3
InChIKey
PFQPORNTOSYJRQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CNc1cc(nn1C)C)C(=O)OCC
Isomeric Smiles
n1(c(cc(n1)C)NC=C(C(=O)OCC)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
10.771517
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.081814
LogD (pH = 7.4)
1.0844603
Log P
1.0846717
Molar Refractivity
85.1175
Polarizability
27.89401
Polar Surface Area
82.45
Rotatable Bonds
8
Lipinski's Rule of Five
true
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
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References
Bioactivity
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