Molecule

ID:60570

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₃
Molecular Mass
323.38564
Exact Mass
323.15214354
Charge
0
InChI
InChI=1S/C20H21NO3/c22-18(17-9-5-2-6-10-17)21-13-11-20(12-14-21,19(23)24)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,23,24)
InChIKey
WQBTUXWUZRRHLM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)N1CCC(CC1)(Cc1ccccc1)C(=O)O
Isomeric Smiles
C1CN(CCC1(Cc1ccccc1)C(=O)O)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.2757087
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2314024
LogD (pH = 7.4)
0.49817702
Log P
3.478736
Molar Refractivity
92.5087
Polarizability
35.42469
Polar Surface Area
57.61
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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