Molecule

ID:110601

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₄
Molecular Mass
317.37952
Exact Mass
317.16270822
Charge
0
InChI
InChI=1S/C14H15N.2C2H4O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;2*1-2(3)4/h1-10,15H,11-12H2;2*1H3,(H,3,4)
InChIKey
YQCTZGPREZOFIH-UHFFFAOYSA-N
Canonic Smiles
N(Cc1ccccc1)Cc1ccccc1.CC(=O)O.CC(=O)O
Isomeric Smiles
CC(=O)O.CC(=O)O.C(NCc1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.1655053
LogD (pH = 7.4)
1.5395616
Log P
3.2560678
Molar Refractivity
63.9186
Polarizability
25.242508
Polar Surface Area
12.03
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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