Molecule

ID:36341

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₃
Molecular Mass
291.34554
Exact Mass
291.15829155
Charge
0
InChI
InChI=1S/C15H21N3O3/c19-14(16-18-9-5-2-6-10-18)11-17(12-15(20)21)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,16,19)(H,20,21)
InChIKey
PGTBEGOACMPMQF-UHFFFAOYSA-N
Canonic Smiles
O=C(NN1CCCCC1)CN(c1ccccc1)CC(=O)O
Isomeric Smiles
C(=O)(NN1CCCCC1)CN(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.317766
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.26287693
LogD (pH = 7.4)
-2.003645
Log P
0.94997424
Molar Refractivity
79.7134
Polarizability
30.482002
Polar Surface Area
72.88
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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