Molecule
ID:90601
General Information
Molecular Formula
C₆H₅ClN₂O
Molecular Mass
156.5697
Exact Mass
156.00904047
Charge
0
InChI
InChI=1S/C6H5ClN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
InChIKey
LNNDTIIAQNGGPA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(Cl)cnc1
Isomeric Smiles
n1cc(cc(c1)Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
13.012667
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21017584
LogD (pH = 7.4)
0.21025826
Log P
0.21025836
Molar Refractivity
37.7843
Polarizability
14.228759
Polar Surface Area
55.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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