Molecule

ID:133207

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆Cl₅NO₃
Molecular Mass
377.43524
Exact Mass
374.87903146
Charge
0
InChI
InChI=1S/C11H6Cl5NO3/c12-5-6(13)8(15)10(9(16)7(5)14)20-11(19)3-1-2-4(18)17-3/h3H,1-2H2,(H,17,18)/t3-/m0/s1
InChIKey
ZKGMBAZWQLUSMW-VKHMYHEASA-N
Canonic Smiles
O=C([C@@H]1CCC(=O)N1)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
Isomeric Smiles
C1CC(=O)N[C@@H]1C(=O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.4330926
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9299467
LogD (pH = 7.4)
3.693234
Log P
3.9344063
Molar Refractivity
76.6585
Polarizability
30.735682
Polar Surface Area
55.4
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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