Molecule

ID:25403

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-3-11-24-15-9-7-14(8-10-15)18-12-17(20(22)23)16-6-4-5-13(2)19(16)21-18/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKey
AECQLQVREKZPKO-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OCCC)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.5900006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1399803
LogD (pH = 7.4)
1.7060672
Log P
5.0566397
Molar Refractivity
92.7767
Polarizability
38.245296
Polar Surface Area
59.42
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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