Molecule

ID:29921

General Information
Structure
MolImage
Molecular Formula
C₈H₇Cl₂NO₂
Molecular Mass
220.05268
Exact Mass
218.98538383
Charge
0
InChI
InChI=1S/C8H7Cl2NO2/c9-4-8(13)11-6-3-5(10)1-2-7(6)12/h1-3,12H,4H2,(H,11,13)
InChIKey
VTOWGURRHAVIBF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(Cl)ccc1O
Isomeric Smiles
C(=O)(CCl)Nc1c(ccc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
8.236361
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0479887
LogD (pH = 7.4)
1.9901148
Log P
2.0487792
Molar Refractivity
52.4599
Polarizability
19.630358
Polar Surface Area
49.33
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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