Molecule

ID:112670

General Information

Structure

MolImage

Molecular Formula

C₆H₁₂O

Molecular Mass

100.15888

Exact Mass

100.088815

Charge

0

InChI

InChI=1S/C6H12O/c1-3-6(2)4-5-7/h3,7H,4-5H2,1-2H3

InChIKey

SZPKMIRLEAFMBV-UHFFFAOYSA-N

Canonic Smiles

C/C(=C\C)/CCO

Isomeric Smiles

C/C=C(\C)/CCO

Calculated Properties

JChem

Acid pKa

17.035896

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.1313303

LogD (pH = 7.4)

1.1313303

Log P

1.1313303

Molar Refractivity

32.1345

Polarizability

12.164464

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