Molecule

ID:107380

General Information

Structure

MolImage

Molecular Formula

C₈H₁₈O₂

Molecular Mass

146.22732

Exact Mass

146.13067982

Charge

0

InChI

InChI=1S/C8H18O2/c1-4-5-8(10)6(2)7(3)9/h6-10H,4-5H2,1-3H3

InChIKey

ZMWAURRHTDCQCX-UHFFFAOYSA-N

Canonic Smiles

CCCC(C(C(O)C)C)O

Isomeric Smiles

CCCC(O)C(C)C(C)O

Calculated Properties

JChem

Acid pKa

14.709123

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.1308453

LogD (pH = 7.4)

1.1308453

Log P

1.1308453

Molar Refractivity

41.798

Polarizability

16.702343

Polar Surface Area

40.46

Rotatable Bonds

4

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