Molecule

ID:42885

General Information
Structure
Molecular Formula
C₁₁H₁₀ClN₃
Molecular Mass
219.6702
Exact Mass
219.05632502
Charge
0
InChI
InChI=1S/C11H10ClN3/c1-13-10-7-9(12)14-11(15-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15)
InChIKey
WWDBWADSTGHCMG-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(Cl)nc(n1)c1ccccc1
Isomeric Smiles
c1(nc(cc(n1)Cl)NC)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4356334
LogD (pH = 7.4)
3.4386
Log P
3.438638
Molar Refractivity
74.5068
Polarizability
23.722042
Polar Surface Area
37.81
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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