Molecule

ID:66337

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-12-16(13-23)18-11-17(9-10-19(18)22)25-14-15-7-5-4-6-8-15/h4-12,23H,13-14H2,1-3H3
InChIKey
ZFIAACLRYAZNPM-UHFFFAOYSA-N
Canonic Smiles
OCc1cn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2cc(ccc12)OCc1ccccc1)CO)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.975575
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8645198
LogD (pH = 7.4)
3.8645198
Log P
3.8645198
Molar Refractivity
99.7357
Polarizability
40.054348
Polar Surface Area
60.69
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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