Molecule

ID:33493

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O
Molecular Mass
195.60574
Exact Mass
195.01993951
Charge
0
InChI
InChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-1-3-10-4-2-6/h1-4H,5H2
InChIKey
TTYRVRZPJAJSGJ-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1ccncc1
Isomeric Smiles
n1c(noc1CCl)c1ccncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6998434
LogD (pH = 7.4)
1.7003858
Log P
1.7003927
Molar Refractivity
59.1222
Polarizability
18.53292
Polar Surface Area
51.81
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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