Molecule

ID:36346

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂O₃
Molecular Mass
312.363
Exact Mass
312.14739251
Charge
0
InChI
InChI=1S/C18H20N2O3/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/h1-10H,11-14H2,(H,19,21)(H,22,23)
InChIKey
UVHKUSMEZOVLAU-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccccc1
Isomeric Smiles
N(CC(=O)NCCc1ccccc1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.2293444
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1761701
LogD (pH = 7.4)
-0.54615295
Log P
2.467124
Molar Refractivity
88.7423
Polarizability
33.83016
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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