Molecule

ID:132793

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆Cl₂N₂O₉
Molecular Mass
497.32374
Exact Mass
496.10153578
Charge
0
InChI
InChI=1S/C15H20Cl2N2O3.C4H6O6/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2;5-1(3(7)8)2(6)4(9)10/h7,9,20H,3-6,8H2,1-2H3,(H,18,21);1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
InChIKey
QULBVRZTKPQGCR-NDAAPVSOSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(c1OC)Cl
Isomeric Smiles
CCN1CCC[C@H]1CNC(=O)c1c(c(cc(c1OC)Cl)Cl)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
6.259372
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2700703
LogD (pH = 7.4)
2.0286963
Log P
2.004544
Molar Refractivity
88.0657
Polarizability
33.83828
Polar Surface Area
61.8
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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