Molecule

ID:59444

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO
Molecular Mass
143.57094
Exact Mass
143.0137915
Charge
0
InChI
InChI=1S/C6H6ClNO/c7-6-3-8-2-1-5(6)4-9/h1-3,9H,4H2
InChIKey
ZBVHUTXSYWJSFW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccncc1Cl
Isomeric Smiles
C(O)c1c(cncc1)Cl
Calculated Properties
JChem
Acid pKa
14.516452
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.59026694
LogD (pH = 7.4)
0.592243
Log P
0.5922683
Molar Refractivity
35.5218
Polarizability
13.804323
Polar Surface Area
33.12
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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