Molecule

ID:132542

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇Cl₂NO₇
Molecular Mass
454.25748
Exact Mass
453.03820725
Charge
0
InChI
InChI=1S/C20H17Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,28)(H,25,26)/t15-/m0/s1
InChIKey
FKJMFCOMZYPWCO-HNNXBMFYSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)NC(=O)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
3.6867669
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3462634
LogD (pH = 7.4)
0.84708846
Log P
4.157854
Molar Refractivity
106.8976
Polarizability
41.87538
Polar Surface Area
119.0
Rotatable Bonds
11
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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