Molecule

ID:125195

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄O
Molecular Mass
102.17476
Exact Mass
102.10446507
Charge
0
InChI
InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3
InChIKey
XRMVWAKMXZNZIL-UHFFFAOYSA-N
Canonic Smiles
CCC(CO)(C)C
Isomeric Smiles
OCC(C)(C)CC
Calculated Properties
JChem
Acid pKa
18.064495
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5482956
LogD (pH = 7.4)
1.5482956
Log P
1.5482956
Molar Refractivity
31.0046
Polarizability
12.4019375
Polar Surface Area
20.23
Rotatable Bonds
2
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