Molecule

ID:126331

General Information
Structure
Molecular Formula
B₄Ca₆O₁₂
Molecular Mass
475.7048
Exact Mass
475.75174292
Charge
0
InChI
InChI=1S/4BO3.6Ca/c4*2-1(3)4;;;;;;/q4*-3;6*+2
InChIKey
KKKYJLNWARAYSD-UHFFFAOYSA-N
Canonic Smiles
[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
Isomeric Smiles
[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
Calculated Properties
JChem
Acid pKa
8.698678
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.5088733
LogD (pH = 7.4)
-0.52978307
Log P
-0.5086
Molar Refractivity
4.3287
Polarizability
3.917734
Polar Surface Area
69.18
Rotatable Bonds
0
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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