Molecule

ID:5006

General Information

Structure

MolImage

Molecular Formula

C₁₄H₂₀O₃

Molecular Mass

236.3068

Exact Mass

236.1412445

Charge

0

InChI

InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)

InChIKey

FOFZVIUYGPBWLV-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCOc1cccc(c1)C(=O)O

Isomeric Smiles

c1c(cccc1C(=O)O)OCCCCCCC

Calculated Properties

JChem

Acid pKa

3.8385627

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.4658027

LogD (pH = 7.4)

0.88651496

Log P

4.1307626

Molar Refractivity

67.454

Polarizability

26.216177

Polar Surface Area

46.53

Rotatable Bonds

8

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.44

LOG S

-4.13

Solubility (Water)

1.74e-02 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