Molecule

ID:22503

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₄N₂O₂

Molecular Mass

218.25176

Exact Mass

218.1055277

Charge

0

InChI

InChI=1S/C12H14N2O2/c1-12(2,3)11-7-8-9(13-11)5-4-6-10(8)14(15)16/h4-7,13H,1-3H3

InChIKey

JUBMRBBJHHFNCX-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc2c1cc([nH]2)C(C)(C)C

Isomeric Smiles

[nH]1c(cc2c(cccc12)[N+](=O)[O-])C(C)(C)C

Calculated Properties

JChem

Acid pKa

13.884747

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.4770494

LogD (pH = 7.4)

3.4770494

Log P

3.4770494

Molar Refractivity

63.0126

Polarizability

24.685247

Polar Surface Area

61.61

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