Molecule

ID:35451

General Information
Structure
Molecular Formula
C₁₁H₁₂ClN₃
Molecular Mass
221.68608
Exact Mass
221.07197508
Charge
0
InChI
InChI=1S/C11H12ClN3/c1-8-6-11(13)15(14-8)7-9-4-2-3-5-10(9)12/h2-6H,7,13H2,1H3
InChIKey
LGFWCIXEKFJEIP-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)Cc1ccccc1Cl
Isomeric Smiles
n1(c(cc(n1)C)N)Cc1c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.096216
LogD (pH = 7.4)
2.1210332
Log P
2.1213589
Molar Refractivity
72.924
Polarizability
23.254364
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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