Molecule

ID:66312

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/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/h4-13H,14H2,1-3H3
InChIKey
YPZYCNKLMGEYBE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2cc(ccc12)OCc1ccccc1)C=O)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.344372
LogD (pH = 7.4)
4.344372
Log P
4.344372
Molar Refractivity
99.5038
Polarizability
39.497738
Polar Surface Area
57.53
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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