Molecule

ID:25440

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₄
Molecular Mass
337.36916
Exact Mass
337.13140809
Charge
0
InChI
InChI=1S/C20H19NO4/c1-11-7-12(2)19-14(8-11)15(20(22)23)10-16(21-19)13-5-6-17(24-3)18(9-13)25-4/h5-10H,1-4H3,(H,22,23)
InChIKey
XYBFJRVNNBSHLQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6033719
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6286786
LogD (pH = 7.4)
1.1868315
Log P
4.533059
Molar Refractivity
95.0085
Polarizability
38.805984
Polar Surface Area
68.65
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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