Molecule

ID:110966

General Information

Structure

Molecular Formula

C₈H₁₂

Molecular Mass

108.18088

Exact Mass

108.09390038

Charge

0

InChI

InChI=1S/C8H12/c1-2-7-4-5-8(3-1)6-7/h1-2,7-8H,3-6H2

InChIKey

YEHSTKKZWWSIMD-UHFFFAOYSA-N

Canonic Smiles

C1=CC2CC(C1)CC2

Isomeric Smiles

C1CC2CC1CC=C2

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

2.4158027

LogD (pH = 7.4)

2.4158027

Log P

2.4158027

Molar Refractivity

36.0176

Polarizability

13.800969

Polar Surface Area

0.0

Rotatable Bonds

0

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