Molecule

ID:39291

General Information
Structure
Molecular Formula
C₁₅H₁₉Cl₂NO₄
Molecular Mass
348.22166
Exact Mass
347.06911345
Charge
0
InChI
InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1
InChIKey
HGGWEUIYPYFHNX-LLVKDONJSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccc(cc1Cl)Cl)NC(=O)OC(C)(C)C
Isomeric Smiles
c1c(ccc(c1Cl)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
4.1742215
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5195131
LogD (pH = 7.4)
0.81179506
Log P
3.8626254
Molar Refractivity
84.2232
Polarizability
33.179386
Polar Surface Area
75.63
Rotatable Bonds
7
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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