Molecule

ID:57432

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃
Molecular Mass
221.68608
Exact Mass
221.07197508
Charge
0
InChI
InChI=1S/C11H12ClN3/c1-8-6-14-15(11(8)13)7-9-4-2-3-5-10(9)12/h2-6H,7,13H2,1H3
InChIKey
KLMAUNDTLYRLNW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Cn1ncc(c1N)C
Isomeric Smiles
n1(c(c(cn1)C)N)Cc1ccccc1Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4992914
LogD (pH = 7.4)
2.5033581
Log P
2.50341
Molar Refractivity
73.3737
Polarizability
23.256908
Polar Surface Area
43.84
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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