Molecule

ID:73665

General Information
Structure
Molecular Formula
C₁₂H₈ClN₃
Molecular Mass
229.66502
Exact Mass
229.04067495
Charge
0
InChI
InChI=1S/C12H8ClN3/c13-11-6-7-12-14-10(8-16(12)15-11)9-4-2-1-3-5-9/h1-8H
InChIKey
FPWMERDSYDEJOP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(n1)cc(n2)c1ccccc1
Isomeric Smiles
n1c(ccc2nc(cn12)c1ccccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.459589
LogD (pH = 7.4)
3.5095916
Log P
3.51027
Molar Refractivity
74.4039
Polarizability
25.284256
Polar Surface Area
30.19
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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