Molecule

ID:86404

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂Cl₂N₂O₂
Molecular Mass
299.15258
Exact Mass
298.02758299
Charge
0
InChI
InChI=1S/C13H12Cl2N2O2/c1-2-3-12-11(13(18)19)7-16-17(12)10-5-8(14)4-9(15)6-10/h4-7H,2-3H2,1H3,(H,18,19)
InChIKey
CIAUICOJDLJNBL-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(cnn1c1cc(Cl)cc(c1)Cl)C(=O)O
Isomeric Smiles
n1cc(c(n1c1cc(cc(c1)Cl)Cl)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.245017
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8442123
LogD (pH = 7.4)
0.651762
Log P
4.091389
Molar Refractivity
75.5602
Polarizability
28.980816
Polar Surface Area
55.12
Rotatable Bonds
4
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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