Molecule

ID:114178

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₀N₂O

Molecular Mass

186.2099

Exact Mass

186.07931295

Charge

0

InChI

InChI=1S/C11H10N2O/c1-8-4-2-3-5-9(8)10-6-7-11(14)13-12-10/h2-7H,1H3,(H,13,14)

InChIKey

GGEYYRLJDZNPQZ-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(nn1)c1ccccc1C

Isomeric Smiles

n1nc(ccc1c1c(C)cccc1)O

Calculated Properties

JChem

Acid pKa

8.495342

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.6127427

LogD (pH = 7.4)

2.580115

Log P

2.6131928

Molar Refractivity

55.8642

Polarizability

21.894886

Polar Surface Area

46.01

Rotatable Bonds

1

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