Molecule

ID:133770

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃BaO₁₀P
Molecular Mass
413.462181
Exact Mass
413.92988025
Charge
0
InChI
InChI=1S/C6H13O9P.Ba.H2O/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;/h2-10H,1H2,(H2,11,12,13);;1H2/q;+2;/p-2/t2-,3-,4+,5+,6?;;/m1../s1
InChIKey
RTAFQWRLJUDBCD-FDRGOYNVSA-L
Canonic Smiles
OC1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O.O.[Ba+2]
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)([O-])[O-].O.[Ba+2]
Calculated Properties
JChem
Acid pKa
1.2229363
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-5.498048
LogD (pH = 7.4)
-6.5882425
Log P
-3.0561051
Molar Refractivity
44.5529
Polarizability
19.553816
Polar Surface Area
162.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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