Molecule

ID:25304

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-2-3-11-24-15-8-6-7-14(12-15)19-13-17(20(22)23)16-9-4-5-10-18(16)21-19/h4-10,12-13H,2-3,11H2,1H3,(H,22,23)
InChIKey
ZKNWNCYBBLPFKC-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(cc(nc2c1cccc2)c1cc(OCCCC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5696824
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0550032
LogD (pH = 7.4)
1.6316234
Log P
4.987787
Molar Refractivity
92.3365
Polarizability
38.329983
Polar Surface Area
59.42
Rotatable Bonds
6
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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