Molecule

ID:41385

General Information
Structure
Molecular Formula
C₁₉H₂₁NO₃
Molecular Mass
311.37494
Exact Mass
311.15214354
Charge
0
InChI
InChI=1S/C19H21NO3/c1-3-23-19(22)16-12(2)20-14-10-7-11-15(21)18(14)17(16)13-8-5-4-6-9-13/h4-6,8-9,17,20H,3,7,10-11H2,1-2H3
InChIKey
CDCHBGAVEDMTJL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1)C(=O)CCC2
Isomeric Smiles
C1(=C(NC2=C(C1c1ccccc1)C(=O)CCC2)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
19.85011
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4865232
LogD (pH = 7.4)
2.4973402
Log P
2.49748
Molar Refractivity
91.1183
Polarizability
34.297863
Polar Surface Area
55.4
Rotatable Bonds
4
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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