Molecule

ID:81874

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀Cl₂N₄O₉
Molecular Mass
519.2895
Exact Mass
518.0607336
Charge
0
InChI
InChI=1S/C19H20Cl2N4O9/c1-7(26)30-5-11-13(31-8(2)27)14(32-9(3)28)15(33-10(4)29)18(34-11)25-6-22-12-16(20)23-19(21)24-17(12)25/h6,11,13-15,18H,5H2,1-4H3/t11-,13-,14+,15-,18-/m1/s1
InChIKey
IGFOITMJXBKXBP-BWOYXGKQSA-N
Canonic Smiles
CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1cnc2c1nc(Cl)nc2Cl
Isomeric Smiles
n1(c2c(c(nc(n2)Cl)Cl)nc1)[C@H]1[C@@H]([C@@H](OC(=O)C)[C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
1.0067002
LogD (pH = 7.4)
1.0103961
Log P
1.0104434
Molar Refractivity
112.1149
Polarizability
45.45637
Polar Surface Area
158.03
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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