Molecule

ID:110595

General Information

Structure

MolImage

Molecular Formula

C₉H₂₀O

Molecular Mass

144.2545

Exact Mass

144.15141526

Charge

0

InChI

InChI=1S/C9H20O/c1-5-6-9(4,10)7-8(2)3/h8,10H,5-7H2,1-4H3

InChIKey

QKRRAXACNUNGCF-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

19.671131

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.7565837

LogD (pH = 7.4)

2.7565837

Log P

2.7565837

Molar Refractivity

44.8655

Polarizability

17.937511

Polar Surface Area

20.23

Rotatable Bonds

4

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