Molecule

ID:225

General Information
Structure
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Molecular Formula
C₂₁H₂₅ClN₂O₃
Molecular Mass
388.8878
Exact Mass
388.15537035
Charge
0
InChI
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKey
ZKLPARSLTMPFCP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
Isomeric Smiles
Clc1ccc(C(N2CCN(CC2)CCOCC(=O)O)c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
3.596631
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.86074764
LogD (pH = 7.4)
0.74475133
Log P
0.8598093
Molar Refractivity
106.8665
Polarizability
41.878716
Polar Surface Area
53.01
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.98
LOG S
-3.77
Solubility (Water)
6.58e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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