Molecule

ID:69373

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₅
Molecular Mass
383.4376
Exact Mass
383.17327291
Charge
0
InChI
InChI=1S/C22H25NO5/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1
InChIKey
REITVGIIZHFVGU-LJQANCHMSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(=O)([C@H](NC(=O)OCC1c2ccccc2c2ccccc12)COC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.830807
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0230463
LogD (pH = 7.4)
0.4475298
Log P
3.6954932
Molar Refractivity
104.6776
Polarizability
42.052715
Polar Surface Area
84.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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