Molecule

ID:3229

General Information

Structure

MolImage

Molecular Formula

C₆H₁₄O₂

Molecular Mass

118.17416

Exact Mass

118.09937969

Charge

0

InChI

InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1

InChIKey

SVTBMSDMJJWYQN-YFKPBYRVSA-N

Canonic Smiles

C[C@@H](CC(O)(C)C)O

Isomeric Smiles

C[C@H](O)CC(C)(C)O

Calculated Properties

JChem

Acid pKa

15.122619

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-0.034992624

LogD (pH = 7.4)

-0.03499263

Log P

-0.034992624

Molar Refractivity

32.8948

Polarizability

13.0251875

Polar Surface Area

40.46

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.34

LOG S

0.14

Solubility (Water)

1.62e+02 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity