Molecule

ID:50331

General Information

Structure

Molecular Formula

C₉H₁₀N₂O₂

Molecular Mass

178.1879

Exact Mass

178.07422757

Charge

0

InChI

InChI=1S/C9H10N2O2/c1-2-4-7-5-3-6-8(9(7)10)11(12)13/h2-3,5-6H,1,4,10H2

InChIKey

SBCUCTGDLIUQRC-UHFFFAOYSA-N

Canonic Smiles

C=CCc1cccc(c1N)[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1c(c(CC=C)ccc1)N)[O-]

Calculated Properties

JChem

Acid pKa

14.806126

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.8328745

LogD (pH = 7.4)

2.8328748

Log P

2.8328748

Molar Refractivity

52.3704

Polarizability

18.612856

Polar Surface Area

71.84

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