Molecule

ID:39489

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄
Molecular Mass
351.39574
Exact Mass
351.14705816
Charge
0
InChI
InChI=1S/C21H21NO4/c23-20(24)19-11-5-6-12-22(19)21(25)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,24)/t19-/m1/s1
InChIKey
CKLAZLINARHOTG-LJQANCHMSA-N
Canonic Smiles
OC(=O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CN([C@H](CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8114028
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0713682
LogD (pH = 7.4)
0.5054425
Log P
3.7625513
Molar Refractivity
96.8672
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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