Molecule

ID:104180

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃Cl₄N₃O
Molecular Mass
451.21742
Exact Mass
449.05952309
Charge
0
InChI
InChI=1S/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H
InChIKey
LMEMIKWTNPWYMI-UHFFFAOYSA-N
Canonic Smiles
ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl.Cl.Cl
Isomeric Smiles
Cl.Cl.COc1cc2c(NCCCNCCCl)c3ccc(Cl)cc3nc2cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9761367
LogD (pH = 7.4)
1.1149863
Log P
3.7854252
Molar Refractivity
104.4524
Polarizability
42.521236
Polar Surface Area
46.18
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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