Molecule

ID:39556

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKey
YCXXXPZNQXXRIG-IBGZPJMESA-N
Canonic Smiles
CC([C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O)C
Isomeric Smiles
N([C@@H](C(C)C)C(=O)O)(C)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.904848
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5554657
LogD (pH = 7.4)
0.9454086
Log P
4.1564884
Molar Refractivity
98.4694
Polarizability
39.52138
Polar Surface Area
66.84
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
No Data Available
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Molecule Details
References
Bioactivity
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