Molecule

ID:27032

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO
Molecular Mass
218.07986
Exact Mass
217.00611927
Charge
0
InChI
InChI=1S/C9H9Cl2NO/c1-6-2-3-8(7(11)4-6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
InChIKey
KXMOYTJTIBDNBN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1Cl)C
Isomeric Smiles
N(c1c(cc(cc1)C)Cl)C(=O)CCl
Calculated Properties
JChem
Acid pKa
12.385594
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.865766
LogD (pH = 7.4)
2.8657618
Log P
2.865766
Molar Refractivity
55.5202
Polarizability
20.729067
Polar Surface Area
29.1
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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