Molecule

ID:39505

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c23-20(24)14-9-11-22(12-10-14)21(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)
InChIKey
OJYOOHSQOIDDOO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CN(CCC1C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.055771
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8393404
LogD (pH = 7.4)
0.16914363
Log P
3.2953563
Molar Refractivity
97.2772
Polarizability
38.790695
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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