Molecule

ID:63386

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c8-5-1-4-2-6(11)10-7(4)9-3-5/h1,3H,2H2,(H,9,10,11)
InChIKey
RWYCBLJJMHAJCQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2CC(=O)Nc2nc1
Isomeric Smiles
N1C(=O)Cc2cc(Cl)cnc12
Calculated Properties
JChem
Acid pKa
11.687804
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.052773
LogD (pH = 7.4)
1.0528569
Log P
1.0528799
Molar Refractivity
42.5463
Polarizability
15.530348
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
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Molecule Details
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References
Bioactivity
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