Molecule

ID:5437

General Information

Structure

MolImage

Molecular Formula

C₁₀H₈N₂O₂

Molecular Mass

188.18272

Exact Mass

188.05857751

Charge

0

InChI

InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)

InChIKey

XCAXKZJNJCKTQH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1c[nH]c(n1)c1ccccc1

Isomeric Smiles

OC(=O)c1c[nH]c(n1)c1ccccc1

Calculated Properties

JChem

Acid pKa

1.2684447

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.041017357

LogD (pH = 7.4)

-1.3365194

Log P

0.26943886

Molar Refractivity

60.9986

Polarizability

19.744452

Polar Surface Area

65.98

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.83

LOG S

-1.77

Solubility (Water)

3.17e+00 g/l

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