Molecule
ID:79731
General Information
Molecular Formula
C₁₃H₁₉Cl₃NO₇P
Molecular Mass
438.625221
Exact Mass
436.99647162
Charge
0
InChI
InChI=1S/C13H18Cl2NO3P.ClHO4/c1-16(2)13(20(17,18-3)19-4)9-12(15)10-5-7-11(14)8-6-10;2-1(3,4)5/h5-9,13H,1-4H3;(H,2,3,4,5)
InChIKey
RWMFXXKFEVJJBX-UHFFFAOYSA-N
Canonic Smiles
O[Cl](=O)(=O)=O.COP(=O)(C(N(C)C)/C=C(/c1ccc(cc1)Cl)\Cl)OC
Isomeric Smiles
P(=O)(OC)(OC)C(N(C)C)/C=C(/c1ccc(cc1)Cl)\Cl.[Cl](=O)(=O)(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8195972
LogD (pH = 7.4)
3.073637
Log P
3.0780616
Molar Refractivity
83.8163
Polarizability
33.002033
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
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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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