Molecule

ID:41027

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₃
Molecular Mass
229.66502
Exact Mass
229.04067495
Charge
0
InChI
InChI=1S/C12H8ClN3/c13-11-8(4-3-7-14-11)12-15-9-5-1-2-6-10(9)16-12/h1-7H,(H,15,16)
InChIKey
ZCWQPSLCNFYEIH-UHFFFAOYSA-N
Canonic Smiles
Clc1ncccc1c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
10.968113
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8258796
LogD (pH = 7.4)
2.8898342
Log P
2.8908236
Molar Refractivity
73.7793
Polarizability
25.980293
Polar Surface Area
41.57
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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