Molecule

ID:89409

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃BaO₉P
Molecular Mass
397.462781
Exact Mass
397.93496563
Charge
0
InChI
InChI=1S/C6H13O8P.Ba.H2O/c7-1-3-5(8)6(9)4(14-3)2-13-15(10,11)12;;/h3-9H,1-2H2,(H2,10,11,12);;1H2/q;+2;/p-2/t3-,4-,5-,6-;;/m1../s1
InChIKey
JMWHUNDRKJYXKO-OXIHULNRSA-L
Canonic Smiles
OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-].O.[Ba+2]
Isomeric Smiles
O.[Ba+2].OC[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.2300867
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-5.132665
LogD (pH = 7.4)
-6.2176905
Log P
-2.6918814
Molar Refractivity
43.523
Polarizability
18.813662
Polar Surface Area
142.34
Rotatable Bonds
4
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
References
Bioactivity
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