Molecule

ID:77197

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-8(12)6-5-10-11-4-2-1-3-7(6)11/h1-5H
InChIKey
OBAHAHYHAQTEHP-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cnn2c1cccc2
Isomeric Smiles
n1cc(c2n1cccc2)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.694086
LogD (pH = 7.4)
1.6940954
Log P
1.6940955
Molar Refractivity
57.0926
Polarizability
17.723644
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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