Molecule

ID:3681

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁ClNO₆+
Molecular Mass
406.83684
Exact Mass
406.10574008
Charge
1
InChI
InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
InChIKey
HMSIYRVIPQHZBI-UHFFFAOYSA-O
Canonic Smiles
CC[n+]1c(C)c(C(=O)OC(C)C)c(c(c1C(=O)O)C(=O)O)c1ccccc1Cl
Isomeric Smiles
CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(=O)O)c1C(=O)O
Calculated Properties
JChem
Acid pKa
2.2423103
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.6297324
LogD (pH = 7.4)
-4.284099
Log P
-0.9021691
Molar Refractivity
105.1697
Polarizability
40.71375
Polar Surface Area
104.78
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.67
LOG S
-5.57
Solubility (Water)
1.19e-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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