Molecule

ID:112652

General Information

Structure

Molecular Formula

C₇H₁₄O

Molecular Mass

114.18546

Exact Mass

114.10446507

Charge

0

InChI

InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m0/s1

InChIKey

HTSABYAWKQAHBT-BQBZGAKWSA-N

Canonic Smiles

C[C@H]1CCC[C@@H](C1)O

Isomeric Smiles

C[C@H]1CCC[C@H](O)C1

Calculated Properties

JChem

Acid pKa

18.40577

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.5677125

LogD (pH = 7.4)

1.5677125

Log P

1.5677125

Molar Refractivity

33.8241

Polarizability

13.512976

Polar Surface Area

20.23

Rotatable Bonds

0

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