Molecule

ID:29922

General Information
Structure
Molecular Formula
C₉H₉Cl₂NO₂
Molecular Mass
234.07926
Exact Mass
233.00103389
Charge
0
InChI
InChI=1S/C9H9Cl2NO2/c1-5(10)9(14)12-7-4-6(11)2-3-8(7)13/h2-5,13H,1H3,(H,12,14)
InChIKey
YDWYALVTNUGOTL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1cc(Cl)ccc1O
Isomeric Smiles
C(=O)(C(C)Cl)Nc1c(ccc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
8.234196
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6167488
LogD (pH = 7.4)
2.5586054
Log P
2.6175437
Molar Refractivity
56.9538
Polarizability
21.449726
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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