Molecule

ID:5678

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₂O₃

Molecular Mass

192.21118

Exact Mass

192.07864424

Charge

0

InChI

InChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

InChIKey

MJXXAPORLGKVLB-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(=O)CCCc1ccccc1

Isomeric Smiles

c1(ccccc1)CCCC(=O)C(=O)O

Calculated Properties

JChem

Acid pKa

3.5553033

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.8508837

LogD (pH = 7.4)

-0.56877553

Log P

2.789351

Molar Refractivity

51.9136

Polarizability

20.1265

Polar Surface Area

54.37

Rotatable Bonds

5

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.0

LOG S

-3.03

Solubility (Water)

1.80e-01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity