Molecule
ID:83733
General Information
Molecular Formula
C₁₃H₂₀Cl₂NO₇P
Molecular Mass
404.180161
Exact Mass
403.03544398
Charge
0
InChI
InChI=1S/C13H19ClNO3P.ClHO4/c1-15(2)13(19(16,17-3)18-4)10-12(14)11-8-6-5-7-9-11;2-1(3,4)5/h5-10,13H,1-4H3;(H,2,3,4,5)
InChIKey
RWBOBDXYYRDXIS-UHFFFAOYSA-N
Canonic Smiles
O[Cl](=O)(=O)=O.COP(=O)(C(N(C)C)/C=C(/c1ccccc1)\Cl)OC
Isomeric Smiles
P(=O)(OC)(OC)C(N(C)C)/C=C(/c1ccccc1)\Cl.[Cl](=O)(=O)(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2523568
LogD (pH = 7.4)
2.5093796
Log P
2.5138736
Molar Refractivity
79.0115
Polarizability
31.088343
Polar Surface Area
38.77
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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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
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Bioactivity
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