Molecule

ID:39186

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₅
Molecular Mass
383.4376
Exact Mass
383.17327291
Charge
0
InChI
InChI=1S/C22H25NO5/c1-13(2)11-19(20(24)21(25)26)23-22(27)28-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-20,24H,11-12H2,1-2H3,(H,23,27)(H,25,26)/t19-,20-/m1/s1
InChIKey
HZHTWMSZVZTEEL-WOJBJXKFSA-N
Canonic Smiles
CC(C[C@H]([C@H](C(=O)O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
[C@H]([C@@H](CC(C)C)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.86015
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.0249662
LogD (pH = 7.4)
0.43536904
Log P
3.6690924
Molar Refractivity
104.2132
Polarizability
41.980103
Polar Surface Area
95.86
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
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Molecule Details
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References
Bioactivity
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