Molecule

ID:111394

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₂Cl₂N₂O
Molecular Mass
493.55188
Exact Mass
492.26741933
Charge
0
InChI
InChI=1S/C28H41ClN2O.ClH/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25;/h10-15,22H,5-9,16-21H2,1-4H3;1H
InChIKey
GWLHCTMTLJQQKG-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)OCCCCCCN1CCN(CC1)c1ccc(c(c1)Cl)C)(C)C.Cl
Isomeric Smiles
Cl.CCC(C)(C)c1ccc(OCCCCCCN2CCN(CC2)c2ccc(C)c(Cl)c2)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.277181
LogD (pH = 7.4)
7.0297623
Log P
8.146009
Molar Refractivity
138.9138
Polarizability
53.735294
Polar Surface Area
15.71
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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