Molecule

ID:48422

General Information
Structure
Molecular Formula
C₁₂H₁₀ClN₃
Molecular Mass
231.6809
Exact Mass
231.05632502
Charge
0
InChI
InChI=1S/C12H10ClN3/c13-11-7-14-8-12(15-11)16-6-5-9-3-1-2-4-10(9)16/h1-4,7-8H,5-6H2
InChIKey
YKPZAKYRTAWOBF-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(n1)N1CCc2c1cccc2
Isomeric Smiles
N1(c2nc(Cl)cnc2)c2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6600695
LogD (pH = 7.4)
2.6600707
Log P
2.6600707
Molar Refractivity
64.6163
Polarizability
24.090004
Polar Surface Area
29.02
Rotatable Bonds
1
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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