Molecule

ID:112452

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈O₄Ti
Molecular Mass
226.09312
Exact Mass
226.06845536
Charge
0
InChI
InChI=1S/C8H17O2.H2O.O.Ti/c9-7-5-3-1-2-4-6-8-10;;;/h9H,1-8H2;1H2;;/q-1;;;+2/p-1
InChIKey
FWOFGRWVLJMHGS-UHFFFAOYSA-M
Canonic Smiles
OCCCCCCCCO[Ti](=O)O
Isomeric Smiles
OCCCCCCCCO[Ti](=O)O
Calculated Properties
JChem
Acid pKa
12.975399
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.64959997
LogD (pH = 7.4)
0.64959884
Log P
0.6496
Molar Refractivity
45.2607
Polarizability
20.679619
Polar Surface Area
66.76
Rotatable Bonds
9
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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