Molecule

ID:114258

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃
Molecular Mass
191.61704
Exact Mass
191.02502489
Charge
0
InChI
InChI=1S/C9H6ClN3/c10-9-4-3-8(12-13-9)7-2-1-5-11-6-7/h1-6H
InChIKey
ORJRJVSMOMIYGH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1cccnc1
Isomeric Smiles
n1nc(ccc1c1cnccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3971174
LogD (pH = 7.4)
1.415192
Log P
1.4154285
Molar Refractivity
52.2378
Polarizability
20.543283
Polar Surface Area
38.67
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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