Molecule

ID:66878

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-6-1-2-8-10-3-7(5-12)11(8)4-6/h1-5H
InChIKey
FSRZPMAKLOSLMT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2n1cc(Cl)cc2
Isomeric Smiles
c12ccc(cn1c(cn2)C=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8868842
LogD (pH = 7.4)
0.9944956
Log P
0.99609756
Molar Refractivity
47.2027
Polarizability
17.107132
Polar Surface Area
34.37
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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