Molecule

ID:12253

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O
Molecular Mass
156.5697
Exact Mass
156.00904047
Charge
0
InChI
InChI=1S/C6H5ClN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
InChIKey
DEMJOLRJLACBRX-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)C(=O)N
Isomeric Smiles
C(=O)(c1ccnc(c1)Cl)N
Calculated Properties
JChem
Acid pKa
13.349434
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.43043473
LogD (pH = 7.4)
0.43043596
Log P
0.43043554
Molar Refractivity
38.8456
Polarizability
14.272375
Polar Surface Area
55.98
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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