Molecule

ID:80140

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅Br₂O₄P
Molecular Mass
402.016161
Exact Mass
399.90746959
Charge
0
InChI
InChI=1S/C11H15BrO4P.BrH/c12-10-3-1-9(2-4-10)11(16)5-17(6-13,7-14)8-15;/h1-4,13-15H,5-8H2;1H/q+1;/p-1
InChIKey
DXTUZTCPXPCFQZ-UHFFFAOYSA-M
Canonic Smiles
OC[P+](CC(=O)c1ccc(cc1)Br)(CO)CO.[Br-]
Isomeric Smiles
[P+](CC(=O)c1ccc(cc1)Br)(CO)(CO)CO.[Br-]
Calculated Properties
JChem
Acid pKa
14.219097
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.75289834
LogD (pH = 7.4)
-0.7528984
Log P
-0.75289834
Molar Refractivity
69.3771
Polarizability
27.485895
Polar Surface Area
77.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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