Molecule

ID:130631

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BaO₆
Molecular Mass
361.49392
Exact Mass
361.93733498
Charge
0
InChI
InChI=1S/C10H10O6.Ba/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14;/h1-4,6,11H,5H2,(H,13,14)(H,15,16);/q;+2/p-2
InChIKey
XXHDQWSGCJPALI-UHFFFAOYSA-L
Canonic Smiles
OC1C=CC(C=C1)(CC(=O)C(=O)[O-])C(=O)[O-].[Ba+2]
Isomeric Smiles
C1=CC(C=CC1O)(CC(=O)C(=O)[O-])C(=O)[O-].[Ba+2]
Calculated Properties
JChem
Acid pKa
2.8915105
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-4.1325965
LogD (pH = 7.4)
-6.6722856
Log P
0.06097045
Molar Refractivity
75.2282
Polarizability
19.644188
Polar Surface Area
117.56
Rotatable Bonds
4
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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