Molecule

ID:35328

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃
Molecular Mass
221.68608
Exact Mass
221.07197508
Charge
0
InChI
InChI=1S/C11H12ClN3/c1-7-6-11(13)15(14-7)10-5-3-4-9(12)8(10)2/h3-6H,13H2,1-2H3
InChIKey
VGSFUVVFIWXSMU-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)c1cccc(c1C)Cl
Isomeric Smiles
n1(c(cc(n1)C)N)c1c(c(Cl)ccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5565484
LogD (pH = 7.4)
2.5681162
Log P
2.5682657
Molar Refractivity
62.8109
Polarizability
23.925425
Polar Surface Area
43.84
Rotatable Bonds
1
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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