Molecule

ID:52182

General Information

Structure

Molecular Formula

C₁₃H₁₂N₂O₂

Molecular Mass

228.24658

Exact Mass

228.08987763

Charge

0

InChI

InChI=1S/C13H12N2O2/c14-15-13(16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9H,14H2,(H,15,16)

InChIKey

AZEXBWWYRSXTTN-UHFFFAOYSA-N

Canonic Smiles

NNC(=O)c1cccc(c1)Oc1ccccc1

Isomeric Smiles

C(=O)(c1cc(ccc1)Oc1ccccc1)NN

Calculated Properties

JChem

Acid pKa

13.96318

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

2.0268552

LogD (pH = 7.4)

2.0276868

Log P

2.0276976

Molar Refractivity

65.8613

Polarizability

24.909859

Polar Surface Area

64.35

Rotatable Bonds

3

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