Molecule

ID:136263

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀O₂
Molecular Mass
94.09161935
Exact Mass
94.08149891
Charge
0
InChI
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/i1+1,2+1,3+1,4+1
InChIKey
OWBTYPJTUOEWEK-JCDJMFQYSA-N
Canonic Smiles
[13CH3][13CH]([13CH](O)[13CH3])O
Isomeric Smiles
[13CH3][13CH]([13CH]([13CH3])O)O
Calculated Properties
JChem
Acid pKa
14.224482
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.37552902
LogD (pH = 7.4)
-0.3755291
Log P
-0.37552902
Molar Refractivity
23.3912
Polarizability
9.358869
Polar Surface Area
40.46
Rotatable Bonds
1
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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