Molecule

ID:79493

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
InChIKey
QCKGMJDOJRNSMS-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1cccc2)Cl
Isomeric Smiles
n1c(c2ccccc2c(=O)[nH]1)Cl
Calculated Properties
JChem
Acid pKa
10.807341
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4682972
LogD (pH = 7.4)
1.4681486
Log P
1.4682992
Molar Refractivity
46.7082
Polarizability
16.882257
Polar Surface Area
41.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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