Molecule

ID:5122

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₀O₂

Molecular Mass

186.2066

Exact Mass

186.06807956

Charge

0

InChI

InChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H

InChIKey

QDNPCYCBQFHNJC-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(cc1O)c1ccccc1

Isomeric Smiles

c1(cc(O)c(O)cc1)c1ccccc1

Calculated Properties

JChem

Acid pKa

9.189631

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

3.0132525

LogD (pH = 7.4)

3.0063944

Log P

3.0133405

Molar Refractivity

55.156

Polarizability

22.535778

Polar Surface Area

40.46

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.51

LOG S

-2.64

Solubility (Water)

4.26e-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