Molecule

ID:59417

General Information

Structure

MolImage

Molecular Formula

C₇H₁₀O

Molecular Mass

110.1537

Exact Mass

110.07316494

Charge

0

InChI

InChI=1S/C7H10O/c1-3-7(2,8)6-4-5-6/h1,6,8H,4-5H2,2H3

InChIKey

TXBLNDNWPNEHKV-UHFFFAOYSA-N

Canonic Smiles

C#CC(C1CC1)(O)C

Isomeric Smiles

C1(C(C#C)(O)C)CC1

Calculated Properties

JChem

Acid pKa

16.11025

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

0.830427

LogD (pH = 7.4)

0.830427

Log P

0.830427

Molar Refractivity

32.0919

Polarizability

12.414221

Polar Surface Area

20.23

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity