Molecule

ID:110680

General Information

Structure

MolImage

Molecular Formula

C₈H₁₂O₄

Molecular Mass

172.17848

Exact Mass

172.07355886

Charge

0

InChI

InChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h4-5,8H,1-3H3

InChIKey

YSKRCULMSHXOLA-UHFFFAOYSA-N

Canonic Smiles

C/C=C\C(OC(=O)C)OC(=O)C

Isomeric Smiles

C/C=C\C(OC(=O)C)OC(=O)C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.1173346

LogD (pH = 7.4)

1.1173346

Log P

1.1173346

Molar Refractivity

42.4304

Polarizability

16.818705

Polar Surface Area

52.6

Rotatable Bonds

5

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