Molecule

ID:36337

General Information
Structure
Molecular Formula
C₁₈H₂₄N₂O₃
Molecular Mass
316.39476
Exact Mass
316.17869264
Charge
0
InChI
InChI=1S/C18H24N2O3/c21-17(19-12-11-15-7-3-1-4-8-15)13-20(14-18(22)23)16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14H2,(H,19,21)(H,22,23)
InChIKey
IASXWVGPMGMZES-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCCC1=CCCCC1
Isomeric Smiles
N(CC(=O)NCCC1=CCCCC1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.2132025
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.22311
LogD (pH = 7.4)
-0.49512145
Log P
2.5293086
Molar Refractivity
90.6477
Polarizability
34.318794
Polar Surface Area
69.64
Rotatable Bonds
8
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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