Molecule

ID:84909

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁ClN₂O₁₀
Molecular Mass
448.80904
Exact Mass
448.08847256
Charge
0
InChI
InChI=1S/C17H21ClN2O10/c1-7(21)25-6-11-13(26-8(2)22)14(27-9(3)23)15(28-10(4)24)16(29-11)17-20-19-12(5-18)30-17/h11,13-16H,5-6H2,1-4H3/t11-,13+,14-,15-,16+/m1/s1
InChIKey
WJEKBIOJDBYVCV-ZIRHEVKLSA-N
Canonic Smiles
ClCc1nnc(o1)[C@H]1O[C@H](COC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
O1[C@H](c2nnc(o2)CCl)[C@@H]([C@H](OC(=O)C)[C@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
-1.1523695
LogD (pH = 7.4)
-1.1523695
Log P
-1.1523695
Molar Refractivity
95.3039
Polarizability
38.4587
Polar Surface Area
153.35
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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