Molecule

ID:42467

General Information
Structure
Molecular Formula
C₁₂H₇Cl₂NO₃
Molecular Mass
284.09488
Exact Mass
282.98029845
Charge
0
InChI
InChI=1S/C12H7Cl2NO3/c13-7-1-2-8(9(14)4-7)11(16)6-3-10(12(17)18)15-5-6/h1-5,15H,(H,17,18)
InChIKey
UKGSCFPMDBMXQI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C(=O)c1c[nH]c(c1)C(=O)O
Isomeric Smiles
c1(C(=O)c2c(cc(cc2)Cl)Cl)cc([nH]c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5931065
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3961511
LogD (pH = 7.4)
-0.047228795
Log P
3.2981563
Molar Refractivity
68.1356
Polarizability
25.900957
Polar Surface Area
70.16
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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