Molecule

ID:47536

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₄NO₃
Molecular Mass
361.04852
Exact Mass
358.964954
Charge
0
InChI
InChI=1S/C12H12Cl3NO3.ClH/c1-18-12(17)10-2-6(5-16-10)19-11-4-8(14)7(13)3-9(11)15;/h3-4,6,10,16H,2,5H2,1H3;1H/t6-,10-;/m0./s1
InChIKey
LTDHZZBQDKJEDG-XIWGLMHNSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1cc(Cl)c(cc1Cl)Cl.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1cc(c(cc1Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.025264
LogD (pH = 7.4)
2.997922
Log P
3.0473406
Molar Refractivity
72.8256
Polarizability
29.443005
Polar Surface Area
47.56
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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