Molecule

ID:73852

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)
InChIKey
JBQOFBOMIUELMB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2n(c1Cl)cccc2
Isomeric Smiles
n1c2ccccn2c(c1C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
1.8604599
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2335248
LogD (pH = 7.4)
-2.3347986
Log P
0.109433144
Molar Refractivity
47.6265
Polarizability
17.654747
Polar Surface Area
54.6
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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