Molecule

ID:124114

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃
Molecular Mass
249.73924
Exact Mass
249.10327521
Charge
0
InChI
InChI=1S/C13H16ClN3/c1-15-6-2-7-16-12-5-8-17-13-9-10(14)3-4-11(12)13/h3-5,8-9,15H,2,6-7H2,1H3,(H,16,17)
InChIKey
DSQFFQFYQVGMPS-UHFFFAOYSA-N
Canonic Smiles
CNCCCNc1ccnc2c1ccc(c2)Cl
Isomeric Smiles
c12c(cc(cc1)Cl)nccc2NCCCNC
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5455065
LogD (pH = 7.4)
-1.0198743
Log P
1.9032795
Molar Refractivity
72.5677
Polarizability
28.851736
Polar Surface Area
36.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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