Molecule

ID:16342

General Information
Structure
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Molecular Formula
C₆H₅ClN₂O
Molecular Mass
156.5697
Exact Mass
156.00904047
Charge
0
InChI
InChI=1S/C6H5ClN2O/c7-4-1-2-9-5(3-4)6(8)10/h1-3H,(H2,8,10)
InChIKey
XIHHOUUTBZSYJH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(Cl)ccn1
Isomeric Smiles
c1cnc(cc1Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
13.712199
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5961068
LogD (pH = 7.4)
0.59610885
Log P
0.5961087
Molar Refractivity
37.4123
Polarizability
14.221695
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
No Data Available
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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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