Molecule

ID:38426

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁NO₆
Molecular Mass
395.40524
Exact Mass
395.1368874
Charge
0
InChI
InChI=1S/C22H21NO6/c1-2-11-28-21(26)19(12-20(24)25)23-22(27)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,1,11-13H2,(H,23,27)(H,24,25)/t19-/m0/s1
InChIKey
ZJMVIWUCCRKNHY-IBGZPJMESA-N
Canonic Smiles
C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
Isomeric Smiles
C(=O)(C[C@@H](C(=O)OCC=C)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
Calculated Properties
JChem
Acid pKa
4.084488
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8520942
LogD (pH = 7.4)
0.17202328
Log P
3.280649
Molar Refractivity
104.5443
Polarizability
41.89132
Polar Surface Area
101.93
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
No Data Available
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Molecule Details
References
Bioactivity
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