Molecule

ID:130261

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂O₃
Molecular Mass
312.363
Exact Mass
312.14739251
Charge
0
InChI
InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
InChIKey
VMDUABMKBUKKPG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncc2c(c1C)c1c(cccc1[nH]2)OC(C)C
Isomeric Smiles
CCOC(=O)c1ncc2c(c1C)c1c([nH]2)cccc1OC(C)C
Calculated Properties
JChem
Acid pKa
12.051628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5436032
LogD (pH = 7.4)
3.5484114
Log P
3.5484817
Molar Refractivity
88.389
Polarizability
36.412132
Polar Surface Area
64.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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