Molecule

ID:25368

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-12(2)24-15-7-5-14(6-8-15)19-11-17(20(22)23)16-10-13(3)4-9-18(16)21-19/h4-12H,1-3H3,(H,22,23)
InChIKey
ZLLFLJBZEGKQBG-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(OC(C)C)cc1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5904326
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0305011
LogD (pH = 7.4)
1.5989026
Log P
4.950692
Molar Refractivity
92.6715
Polarizability
38.24384
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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