Molecule

ID:36060

General Information
Structure
Molecular Formula
C₁₂H₁₀ClN₃
Molecular Mass
231.6809
Exact Mass
231.05632502
Charge
0
InChI
InChI=1S/C12H10ClN3/c1-7-3-4-9-8(5-7)10-11(16(9)2)12(13)15-6-14-10/h3-6H,1-2H3
InChIKey
OOFAQDWZOOIYNY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c1ncnc(c1n2C)Cl
Isomeric Smiles
c1(ccc2n(c3c(c2c1)ncnc3Cl)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1145446
LogD (pH = 7.4)
3.1145449
Log P
3.1145449
Molar Refractivity
65.5685
Polarizability
26.764584
Polar Surface Area
30.71
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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