Molecule

ID:48242

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₃
Molecular Mass
252.3095
Exact Mass
252.14739251
Charge
0
InChI
InChI=1S/C13H20N2O3/c1-3-15(7-8-16)12-6-5-10(9-11(12)14)13(17)18-4-2/h5-6,9,16H,3-4,7-8,14H2,1-2H3
InChIKey
BFZPNDQWYRQVEO-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1N)C(=O)OCC)CC
Isomeric Smiles
c1(c(ccc(C(=O)OCC)c1)N(CCO)CC)N
Calculated Properties
JChem
Acid pKa
15.579177
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2787834
LogD (pH = 7.4)
1.2793474
Log P
1.2793546
Molar Refractivity
73.0018
Polarizability
26.865698
Polar Surface Area
75.79
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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