Molecule

ID:39552

General Information
Structure
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-3-8-19(20(23)24)22(2)21(25)26-13-18-16-11-6-4-9-14(16)15-10-5-7-12-17(15)18/h4-7,9-12,18-19H,3,8,13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKey
HKELUUGCKFRJQM-IBGZPJMESA-N
Canonic Smiles
CCC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
Isomeric Smiles
[C@@H](CCC)(N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9085298
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6386094
LogD (pH = 7.4)
1.0269207
Log P
4.236084
Molar Refractivity
98.5988
Polarizability
39.52138
Polar Surface Area
66.84
Rotatable Bonds
7
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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