Molecule

ID:130884

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₅Cl₃N₆O
Molecular Mass
589.9868
Exact Mass
588.19379281
Charge
0
InChI
InChI=1S/C29H32N6O.3ClH/c1-3-36-25-8-4-20(5-9-25)28-30-18-22-16-21(6-10-26(22)32-28)29-31-19-23-17-24(7-11-27(23)33-29)35-14-12-34(2)13-15-35;;;/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,30,32)(H,31,33);3*1H
InChIKey
FYEVKHPLBHLWHK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C1=NCc2c(N1)ccc(c2)C1=NCc2c(N1)ccc(c2)N1CCN(CC1)C.Cl.Cl.Cl
Isomeric Smiles
CCOc1ccc(cc1)C1=NCc2cc(ccc2N1)C1=NCc2cc(ccc2N1)N1CCN(CC1)C.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.1054447
LogD (pH = 7.4)
2.9911063
Log P
4.286445
Molar Refractivity
149.8323
Polarizability
54.628204
Polar Surface Area
64.49
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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