Molecule

ID:63399

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c8-6-1-4-2-7(11)10-5(4)3-9-6/h1,3H,2H2,(H,10,11)
InChIKey
QKPUTMUWAOGQJD-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)cc(nc2)Cl
Isomeric Smiles
c1nc(Cl)cc2CC(=O)Nc12
Calculated Properties
JChem
Acid pKa
12.221836
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67859733
LogD (pH = 7.4)
0.6785933
Log P
0.6785996
Molar Refractivity
43.2941
Polarizability
15.57286
Polar Surface Area
41.99
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
No Data Available
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Molecule Details
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References
Bioactivity
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