Molecule

ID:72741

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅Cl₂N₃O
Molecular Mass
418.3594
Exact Mass
417.1374678
Charge
0
InChI
InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H
InChIKey
YEJAJYAHJQIWNU-UHFFFAOYSA-N
Canonic Smiles
CN1CCCC(CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2.Cl
Isomeric Smiles
c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)C1CCN(CCC1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.90765303
LogD (pH = 7.4)
2.554609
Log P
4.0412636
Molar Refractivity
110.5154
Polarizability
41.968857
Polar Surface Area
35.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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