Molecule

ID:39385

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇NO₅
Molecular Mass
385.45348
Exact Mass
385.18892297
Charge
0
InChI
InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-18(14-20(24)25)13-16-9-11-19(12-10-16)27-15-17-7-5-4-6-8-17/h4-12,18H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKey
HTZSKDKNNZPVMJ-SFHVURJKSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.190014
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.893197
LogD (pH = 7.4)
1.1811116
Log P
4.221338
Molar Refractivity
105.6894
Polarizability
41.425777
Polar Surface Area
84.86
Rotatable Bonds
10
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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