Molecule

ID:2339

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₅
Molecular Mass
370.39908
Exact Mass
370.15287181
Charge
0
InChI
InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1
InChIKey
FZJQHARRQUNVGZ-QZTJIDSGSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)O
Isomeric Smiles
Oc1ccc(cc1)C(=O)N[C@H]1[C@@H](CCCNC1)OC(=O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
8.166765
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.6867689
LogD (pH = 7.4)
0.6205542
Log P
1.025854
Molar Refractivity
99.715
Polarizability
38.413227
Polar Surface Area
107.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.37
LOG S
-3.55
Solubility (Water)
1.04e-01 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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