Molecule

ID:126230

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇ClN₂O
Molecular Mass
406.94768
Exact Mass
406.18119117
Charge
0
InChI
InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2
InChIKey
QJHCTHPYUOXOGM-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)N1CCN(CC1)CC(C(c1ccccc1)c1ccccc1)O
Isomeric Smiles
Clc1cccc(c1)N1CCN(CC1)CC(O)C(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.383756
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6024477
LogD (pH = 7.4)
4.3648057
Log P
5.41403
Molar Refractivity
121.2382
Polarizability
46.769566
Polar Surface Area
26.71
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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