Molecule

ID:25514

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-11-9-12(2)18-16(10-11)17(20(22)23)13(3)19(21-18)14-5-7-15(24-4)8-6-14/h5-10H,1-4H3,(H,22,23)
InChIKey
GGNCVLUZPPRZRJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2c(C)cc(cc2c(c1C)C(=O)O)C
Isomeric Smiles
n1c(c(c(c2c1c(cc(c2)C)C)C(=O)O)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.4632452
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1212387
LogD (pH = 7.4)
1.8025982
Log P
4.9967713
Molar Refractivity
93.5865
Polarizability
38.080894
Polar Surface Area
59.42
Rotatable Bonds
3
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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