Molecule

ID:67280

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(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m1/s1
InChIKey
GWHQTNKPTXDNRM-MRVPVSSYSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccc(cc1Cl)Cl)N
Isomeric Smiles
C(=O)([C@H](N)Cc1c(cc(cc1)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
1.4589424
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.023122627
LogD (pH = 7.4)
0.018781943
Log P
0.023090037
Molar Refractivity
54.7259
Polarizability
21.718136
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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