Molecule

ID:47445

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁Cl₂NO₅
Molecular Mass
426.29044
Exact Mass
425.07967814
Charge
0
InChI
InChI=1S/C20H21Cl2NO5/c1-20(2,3)28-19(26)23-10-11(8-16(23)18(24)25)27-17-13-7-5-4-6-12(13)14(21)9-15(17)22/h4-7,9,11,16H,8,10H2,1-3H3,(H,24,25)/t11-,16-/m0/s1
InChIKey
APZYWVDLJFFBLY-ZBEGNZNMSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1c(Cl)cc(c2c1cccc2)Cl)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1c(cc(c2c1cccc2)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.8072228
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.874852
LogD (pH = 7.4)
1.3110211
Log P
4.5700717
Molar Refractivity
104.697
Polarizability
42.428883
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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