Molecule

ID:25404

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-12(2)24-15-9-7-14(8-10-15)18-11-17(20(22)23)16-6-4-5-13(3)19(16)21-18/h4-12H,1-3H3,(H,22,23)
InChIKey
NZKYJEPBDHZPEE-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(OC(C)C)cc1)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.5899665
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0340323
LogD (pH = 7.4)
1.6001195
Log P
4.950692
Molar Refractivity
92.6715
Polarizability
38.245174
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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