Molecule

ID:125584

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁Cl₂N₃O
Molecular Mass
330.25274
Exact Mass
329.10616767
Charge
0
InChI
InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)
InChIKey
SGYVNBUUTWSSJC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCCCN1CCN(CC1)c1cc(Cl)ccc1Cl
Isomeric Smiles
CC(=O)NCCCN1CCN(CC1)c1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
15.291495
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.70178807
LogD (pH = 7.4)
2.0706506
Log P
2.218321
Molar Refractivity
88.4053
Polarizability
33.80807
Polar Surface Area
35.58
Rotatable Bonds
5
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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