Molecule

ID:105465

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₁Cl₃N₆O
Molecular Mass
561.93364
Exact Mass
560.16249268
Charge
0
InChI
InChI=1S/C27H28N6O.3ClH/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33;;;/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31);3*1H
InChIKey
JABNPSKWVNCGMX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C.Cl.Cl.Cl
Isomeric Smiles
Cl.Cl.Cl.CCOc1ccc(cc1)c1nc2c([nH]1)ccc(c2)c1nc2c([nH]1)ccc(c2)N1CCN(C)CC1
Calculated Properties
JChem
Acid pKa
11.271667
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5526757
LogD (pH = 7.4)
4.1315026
Log P
4.749603
Molar Refractivity
155.7727
Polarizability
55.12659
Polar Surface Area
73.07
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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