Molecule

ID:38077

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO₂
Molecular Mass
159.57034
Exact Mass
159.00870612
Charge
0
InChI
InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3
InChIKey
MPYGFFPGJMGVSW-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.859627
LogD (pH = 7.4)
0.8596352
Log P
0.85963523
Molar Refractivity
38.3559
Polarizability
13.751452
Polar Surface Area
43.1
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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