Molecule

ID:51797

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO
Molecular Mass
143.57094
Exact Mass
143.0137915
Charge
0
InChI
InChI=1S/C6H6ClNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
InChIKey
VCJIRTWLMWNXEA-UHFFFAOYSA-N
Canonic Smiles
OCc1ncccc1Cl
Isomeric Smiles
c1(ncccc1Cl)CO
Calculated Properties
JChem
Acid pKa
13.952119
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6726079
LogD (pH = 7.4)
0.6737258
Log P
0.6737402
Molar Refractivity
34.9996
Polarizability
13.805846
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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