Molecule

ID:5815

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₃
Molecular Mass
302.36818
Exact Mass
302.16304257
Charge
0
InChI
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
InChIKey
MLILORUFDVLTSP-UHFFFAOYSA-N
Canonic Smiles
CCOCn1c(=O)[nH]c(=O)c(c1Cc1ccccc1)C(C)C
Isomeric Smiles
c1(ccccc1)Cc1n(c(=O)[nH]c(=O)c1C(C)C)COCC
Calculated Properties
JChem
LogD (pH = 7.4)
2.77
LogD (pH = 5.5)
2.77
Log P
2.77
Rotatable Bonds
6
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
10.23
Polar Surface Area
58.64
Polarizability
32.88
Molar Refractivity
85.41
LOG S
-3.69
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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