Molecule

ID:45683

General Information
Structure
Molecular Formula
C₈H₁₁Cl₄NO₄
Molecular Mass
326.98924
Exact Mass
324.94421856
Charge
0
InChI
InChI=1S/C8H10Cl3NO4.ClH/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11;/h4-5,12H,2-3H2,1H3;1H/t4-,5-;/m0./s1
InChIKey
CAKJXBYPNRBTIU-FHAQVOQBSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)OC(=O)C(Cl)(Cl)Cl.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)C(Cl)(Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.22138447
LogD (pH = 7.4)
1.0604532
Log P
1.0945688
Molar Refractivity
58.8174
Polarizability
23.718521
Polar Surface Area
64.63
Rotatable Bonds
5
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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