Molecule

ID:62084

General Information
Structure
Molecular Formula
C₁₃H₂₀ClN₃
Molecular Mass
253.771
Exact Mass
253.13457534
Charge
0
InChI
InChI=1S/C13H20ClN3/c1-9(2)17-6-4-11(5-7-17)13-15-10(3)8-12(14)16-13/h8-9,11H,4-7H2,1-3H3
InChIKey
FISKUNDDQVBZHB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Cl)nc(n1)C1CCN(CC1)C(C)C
Isomeric Smiles
n1c(nc(cc1Cl)C)C1CCN(CC1)C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.45065764
LogD (pH = 7.4)
1.2169298
Log P
2.7975025
Molar Refractivity
72.698
Polarizability
27.687004
Polar Surface Area
29.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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