Molecule

ID:47535

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈Cl₃NO₅
Molecular Mass
410.67682
Exact Mass
409.02505572
Charge
0
InChI
InChI=1S/C16H18Cl3NO5/c1-16(2,3)25-15(23)20-7-8(4-12(20)14(21)22)24-13-6-10(18)9(17)5-11(13)19/h5-6,8,12H,4,7H2,1-3H3,(H,21,22)/t8-,12-/m0/s1
InChIKey
QKFJCRWBCXAUNP-UFBFGSQYSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1cc(c(cc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.4143968
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1108391
LogD (pH = 7.4)
0.7854082
Log P
4.1846395
Molar Refractivity
93.0516
Polarizability
37.028893
Polar Surface Area
76.07
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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