Molecule

ID:3398

General Information
Structure
Molecular Formula
C₂₆H₃₃ClN₂O₂
Molecular Mass
441.00542
Exact Mass
440.22305599
Charge
0
InChI
InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
InChIKey
AMKFOVYTEUFMCU-HCGLCNNCSA-N
Canonic Smiles
CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)CN1CCCCC1
Isomeric Smiles
CN([C@H]1CC[C@@H](CC1)c1ccc(CN2CCCCC2)cc1)C(=O)Oc1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.973166
LogD (pH = 7.4)
4.378499
Log P
6.3102145
Molar Refractivity
126.8078
Polarizability
49.430023
Polar Surface Area
32.78
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.1
LOG S
-6.1
Solubility (Water)
3.47e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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