Molecule

ID:29351

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c22-20-11-4-5-12-21(20)23-16-17-7-6-10-19(15-17)25-14-13-24-18-8-2-1-3-9-18/h1-12,15,23H,13-14,16H2
InChIKey
DXWNKJMHFYRQJE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1NCc1cccc(c1)OCCOc1ccccc1
Isomeric Smiles
N(c1c(Cl)cccc1)Cc1cc(OCCOc2ccccc2)ccc1
Calculated Properties
JChem
Acid pKa
18.028019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.260162
LogD (pH = 7.4)
5.2609105
Log P
5.26092
Molar Refractivity
102.6846
Polarizability
39.401688
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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