Molecule

ID:2823

General Information
Structure
Molecular Formula
C₁₉H₁₉NO₃
Molecular Mass
309.35906
Exact Mass
309.13649347
Charge
0
InChI
InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKey
ZEKCBTQHDTUHRJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CC(=O)O)c(n2Cc1ccccc1)C
Isomeric Smiles
COc1cc2c(cc1)n(c(c2CC(=O)O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.4516087
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6156266
LogD (pH = 7.4)
0.85210377
Log P
3.6997952
Molar Refractivity
89.5743
Polarizability
35.366817
Polar Surface Area
51.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.82
LOG S
-4.48
Solubility (Water)
1.01e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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