Molecule

ID:106963

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₄BaO₄
Molecular Mass
475.80856
Exact Mass
476.15095657
Charge
0
InChI
InChI=1S/2C10H18O2.Ba/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2
InChIKey
NFAVTTVOXXCARJ-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1.[Ba+2]
Isomeric Smiles
[Ba+2].[O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1
Calculated Properties
JChem
Acid pKa
5.0541363
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3894231
LogD (pH = 7.4)
0.6476406
Log P
2.9678953
Molar Refractivity
58.4601
Polarizability
18.819902
Polar Surface Area
40.13
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation