Molecule

ID:25284

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-13(2)12-24-15-7-5-6-14(10-15)19-11-17(20(22)23)16-8-3-4-9-18(16)21-19/h3-11,13H,12H2,1-2H3,(H,22,23)
InChIKey
UDFSACYGNPAQCL-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O)C
Isomeric Smiles
c1(cc(nc2c1cccc2)c1cc(OCC(C)C)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.569682
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9754074
LogD (pH = 7.4)
1.5520276
Log P
4.908191
Molar Refractivity
92.2071
Polarizability
38.329967
Polar Surface Area
59.42
Rotatable Bonds
5
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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