Molecule

ID:73591

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₄
Molecular Mass
281.30766
Exact Mass
281.1375561
Charge
0
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)15-7-6-14-10-5-4-9(8-16-10)11(17)18/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)
InChIKey
IESPTOAZDMOCON-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCNc1ccc(cn1)C(=O)O
Isomeric Smiles
n1cc(ccc1NCCNC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9785081
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.5414601
LogD (pH = 7.4)
-1.370357
Log P
-0.504023
Molar Refractivity
74.4874
Polarizability
27.773127
Polar Surface Area
100.55
Rotatable Bonds
7
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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