Molecule

ID:65014

General Information

Structure

Molecular Formula

C₁₁H₈N₂O₂

Molecular Mass

200.19342

Exact Mass

200.05857751

Charge

0

InChI

InChI=1S/C11H8N2O2/c14-11(15)9-3-1-2-8(6-9)10-4-5-12-7-13-10/h1-7H,(H,14,15)

InChIKey

PANQWANKNFOHBZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cccc(c1)c1ccncn1

Isomeric Smiles

c1nccc(n1)c1cc(ccc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.9612377

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

0.1886209

LogD (pH = 7.4)

-1.4432904

Log P

1.6520317

Molar Refractivity

54.7427

Polarizability

21.80968

Polar Surface Area

63.08

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity