Molecule

ID:62085

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClN₃
Molecular Mass
253.771
Exact Mass
253.13457534
Charge
0
InChI
InChI=1S/C13H20ClN3/c1-9(2)17-6-4-5-11(8-17)12-7-13(14)16-10(3)15-12/h7,9,11H,4-6,8H2,1-3H3
InChIKey
RJQGAJSJSMTNJW-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCCC(C1)c1cc(Cl)nc(n1)C)C
Isomeric Smiles
c1(nc(nc(c1)Cl)C)C1CN(C(C)C)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.56555885
LogD (pH = 7.4)
2.3241296
Log P
2.943442
Molar Refractivity
72.544
Polarizability
27.686468
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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