Molecule

ID:2243

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂N₂O₆
Molecular Mass
422.43058
Exact Mass
422.14778643
Charge
0
InChI
InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1
InChIKey
PZWMZAFFUAWVDN-CQXYXCHQSA-N
Canonic Smiles
O=C/C=C(/Nc1cc(C[C@@H](C(=O)O)N)c(cc1O)O)\COc1ccc2c(c1)cccc2
Isomeric Smiles
N[C@@H](Cc1c(O)cc(O)c(c1)N/C(=C/C=O)/COc1ccc2ccccc2c1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6904135
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.19783612
LogD (pH = 7.4)
-0.2101396
Log P
-0.19785586
Molar Refractivity
117.4272
Polarizability
45.201202
Polar Surface Area
142.11
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.7
LOG S
-4.77
Solubility (Water)
7.14e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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