Molecule

ID:132649

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃BaO₉P
Molecular Mass
397.462781
Exact Mass
397.93496563
Charge
0
InChI
InChI=1S/C6H13O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);
InChIKey
LCXWGPPBDKBMLQ-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C(C(COP(=O)(O)O)O)O)O)O.[Ba]
Isomeric Smiles
C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O.[Ba]
Calculated Properties
JChem
Acid pKa
1.4919091
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-6.09798
LogD (pH = 7.4)
-6.990311
Log P
-3.6919265
Molar Refractivity
48.2185
Polarizability
19.885412
Polar Surface Area
164.75
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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