Molecule

ID:46073

General Information

Structure

Molecular Formula

C₁₂H₁₂N₂O

Molecular Mass

200.23648

Exact Mass

200.09496301

Charge

0

InChI

InChI=1S/C12H12N2O/c1-3-9-4-2-6-14-12(9)11(5-1)15-10-7-13-8-10/h1-6,10,13H,7-8H2

InChIKey

MRLONZGAOYTKAZ-UHFFFAOYSA-N

Canonic Smiles

N1CC(C1)Oc1cccc2c1nccc2

Isomeric Smiles

c1(c2ncccc2ccc1)OC1CNC1

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.3209455

LogD (pH = 7.4)

0.34727255

Log P

1.4970679

Molar Refractivity

56.8681

Polarizability

23.988419

Polar Surface Area

34.15

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