Molecule

ID:36405

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₄
Molecular Mass
319.35564
Exact Mass
319.15320617
Charge
0
InChI
InChI=1S/C16H21N3O4/c1-13(20)17-7-9-18(10-8-17)15(21)11-19(12-16(22)23)14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,22,23)
InChIKey
SDSJCPJPCXJVQK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)C(=O)C)CN(c1ccccc1)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(C(=O)C)CC1)CN(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.2943897
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4781212
LogD (pH = 7.4)
-3.2153947
Log P
-0.24832028
Molar Refractivity
84.5927
Polarizability
32.14729
Polar Surface Area
81.16
Rotatable Bonds
5
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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