Molecule

ID:88344

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-11-7-3-2-5(8)6(4-10)9-7/h2-4H,1H3
InChIKey
OGXSOYMWBQVQSP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(n1)C=O)Cl
Isomeric Smiles
n1c(c(ccc1OC)Cl)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.183449
LogD (pH = 7.4)
2.1834497
Log P
2.1834497
Molar Refractivity
41.6814
Polarizability
15.819747
Polar Surface Area
39.19
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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