Molecule

ID:25504

General Information
Structure
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-4-24-15-8-6-14(7-9-15)19-13(3)18(20(22)23)16-11-12(2)5-10-17(16)21-19/h5-11H,4H2,1-3H3,(H,22,23)
InChIKey
YEQVVQBIWXRIIT-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1nc2ccc(cc2c(c1C)C(=O)O)C
Isomeric Smiles
n1c(c(c(c2c1ccc(c2)C)C(=O)O)C)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
3.4487271
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9489133
LogD (pH = 7.4)
1.6418508
Log P
4.8350153
Molar Refractivity
93.2939
Polarizability
38.16194
Polar Surface Area
59.42
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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