Molecule

ID:39490

General Information
Structure
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c23-20(24)14-6-5-11-22(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19H,5-6,11-13H2,(H,23,24)
InChIKey
FINXGQXNIBNREL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CCC(CN1C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2081223
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1402621
LogD (pH = 7.4)
0.42335016
Log P
3.4512637
Molar Refractivity
97.1232
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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