Molecule

ID:42151

General Information
Structure
Molecular Formula
C₉H₉Cl₂NO₂
Molecular Mass
234.07926
Exact Mass
233.00103389
Charge
0
InChI
InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
ACJWNKAQMZQVBW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(c(c1)Cl)Cl)N
Isomeric Smiles
C(C(=O)O)C(c1cc(c(cc1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
3.029259
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.18192638
LogD (pH = 7.4)
-0.18276133
Log P
-0.1811507
Molar Refractivity
54.5952
Polarizability
21.740755
Polar Surface Area
63.32
Rotatable Bonds
3
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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