Molecule

ID:45225

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO₂
Molecular Mass
159.57034
Exact Mass
159.00870612
Charge
0
InChI
InChI=1S/C6H6ClNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKey
LHGVCFRRQZZMCK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(c[nH]1)Cl
Isomeric Smiles
c1(cc(c[nH]1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.022704
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5806514
LogD (pH = 7.4)
1.580553
Log P
1.5806527
Molar Refractivity
37.5244
Polarizability
14.436821
Polar Surface Area
42.09
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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