Molecule

ID:130388

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁ClN₂O₄
Molecular Mass
388.84474
Exact Mass
388.11898484
Charge
0
InChI
InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChIKey
BFUJHVVEMMWLHC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
Isomeric Smiles
Clc1ccc(OCC(=O)N2CCN(CC2)Cc2ccc3OCOc3c2)cc1
Calculated Properties
JChem
Acid pKa
16.563078
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.974452
LogD (pH = 7.4)
2.7076662
Log P
2.7328382
Molar Refractivity
101.4558
Polarizability
39.84374
Polar Surface Area
51.24
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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