Molecule

ID:110100

General Information

Structure

MolImage

Molecular Formula

C₇H₁₂O

Molecular Mass

112.16958

Exact Mass

112.088815

Charge

0

InChI

InChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h2,8H,4,6H2,1,3H3

InChIKey

DTGUZRPEDLHAAO-UHFFFAOYSA-N

Canonic Smiles

CC(C#C)(CCC)O

Isomeric Smiles

CCCC(C)(O)C#C

Calculated Properties

JChem

Acid pKa

15.986506

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.3737488

LogD (pH = 7.4)

1.3737488

Log P

1.3737488

Molar Refractivity

34.0235

Polarizability

13.144973

Polar Surface Area

20.23

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity