Molecule

ID:3414

General Information

Structure

MolImage

Molecular Formula

C₇H₈O₄

Molecular Mass

156.13602

Exact Mass

156.04225874

Charge

0

InChI

InChI=1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3

InChIKey

DNBCLSZROQUYQN-UHFFFAOYSA-N

Canonic Smiles

COc1cc(OO)ccc1O

Isomeric Smiles

COc1cc(OO)ccc1O

Calculated Properties

JChem

Acid pKa

9.902398

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

1.1274631

LogD (pH = 7.4)

1.1261253

Log P

1.1274801

Molar Refractivity

37.8332

Polarizability

14.805218

Polar Surface Area

58.92

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.73

LOG S

-1.07

Solubility (Water)

1.34e+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