Molecule

ID:44872

General Information
Structure
Molecular Formula
C₆H₅ClN₂O
Molecular Mass
156.5697
Exact Mass
156.00904047
Charge
0
InChI
InChI=1S/C6H5ClN2O/c7-6-1-2-8-3-5(6)4-9-10/h1-4,10H/b9-4+
InChIKey
MKJYDOKLIMMJDA-RUDMXATFSA-N
Canonic Smiles
O/N=C/c1cnccc1Cl
Isomeric Smiles
c1cncc(c1Cl)/C=N/O
Calculated Properties
JChem
Acid pKa
8.058688
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0765487
LogD (pH = 7.4)
0.99525553
Log P
1.0816002
Molar Refractivity
39.1116
Polarizability
14.613004
Polar Surface Area
45.48
Rotatable Bonds
1
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
References
Bioactivity
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