Molecule

ID:38075

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO₂
Molecular Mass
159.57034
Exact Mass
159.00870612
Charge
0
InChI
InChI=1S/C6H6ClNO2/c1-2-4-3-5(6(7)9)8-10-4/h3H,2H2,1H3
InChIKey
WDGWKCWPCNKPKD-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(c1)C(=O)Cl
Isomeric Smiles
c1(noc(c1)CC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6366378
LogD (pH = 7.4)
1.6366378
Log P
1.6366378
Molar Refractivity
37.9164
Polarizability
13.829876
Polar Surface Area
43.1
Rotatable Bonds
2
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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