Molecule

ID:112029

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇ClN₂O₃
Molecular Mass
402.91438
Exact Mass
402.17102041
Charge
0
InChI
InChI=1S/C22H26N2O3.ClH/c1-5-24(6-2)16-8-10-19-17(11-12-22(25)26)18-9-7-15(23(3)4)13-20(18)27-21(19)14-16;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
InChIKey
WDVMDLIQKXADBF-UHFFFAOYSA-N
Canonic Smiles
CC[N+](=c1ccc2c(c1)oc1c(c2CCC(=O)O)ccc(c1)N(C)C)CC.[Cl-]
Isomeric Smiles
[Cl-].CC[N+](=c1ccc2c(CCC(=O)O)c3c(oc2c1)cc(cc3)N(C)C)CC
Calculated Properties
JChem
Acid pKa
3.2084205
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.38286945
LogD (pH = 7.4)
0.40583304
Log P
-0.036147382
Molar Refractivity
122.7634
Polarizability
41.019547
Polar Surface Area
52.78
Rotatable Bonds
6
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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