Molecule

ID:105178

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇ClN₂O₃
Molecular Mass
402.91438
Exact Mass
402.17102041
Charge
0
InChI
InChI=1S/C22H26N2O3.ClH/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19;/h5-14,17,22H,3-4,15-16H2,1-2H3;1H
InChIKey
FWLPKVQUECFKSW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCCOC(c1ccc(cc1)OC)Cn1ccnc1.Cl
Isomeric Smiles
Cl.COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.92
LogD (pH = 5.5)
3.47
Log P
3.96
Rotatable Bonds
10
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
6.48
Polar Surface Area
45.51
Polarizability
41.29
Molar Refractivity
106.13
LOG S
-3.62
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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