Molecule

ID:102461

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉BaO₇P
Molecular Mass
407.543721
Exact Mass
407.99208658
Charge
0
InChI
InChI=1S/C9H19O6P.Ba.H2O/c1-5-6(2)8(4-14-16(11,12)13)15-9(10)7(5)3;;/h5-10H,4H2,1-3H3,(H2,11,12,13);;1H2/q;+2;/p-2/t5-,6-,7+,8+,9?;;/m0../s1
InChIKey
WDLFUYDAJXLQPC-KZXVDCKXSA-L
Canonic Smiles
C[C@@H]1[C@@H](COP(=O)([O-])[O-])OC([C@@H]([C@H]1C)C)O.O.[Ba+2]
Isomeric Smiles
O.[Ba+2].[C@H]1(COP(=O)([O-])[O-])OC([C@@H]([C@H]([C@@H]1C)C)C)O
Calculated Properties
JChem
Acid pKa
1.3008426
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6706185
LogD (pH = 7.4)
-2.7044618
Log P
0.75940466
Molar Refractivity
54.3234
Polarizability
22.755585
Polar Surface Area
101.88
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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