Molecule

ID:40593

General Information

Structure

Molecular Formula

C₉H₁₀N₂O₂

Molecular Mass

178.1879

Exact Mass

178.07422757

Charge

0

InChI

InChI=1S/C9H10N2O2/c10-8-4-6-2-1-3-7(6)5-9(8)11(12)13/h4-5H,1-3,10H2

InChIKey

HLUYEDQKIFUIIP-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc2CCCc2cc1N

Isomeric Smiles

c1(cc2c(cc1N)CCC2)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

16.436916

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.7419865

LogD (pH = 7.4)

2.7419896

Log P

2.7419896

Molar Refractivity

50.9643

Polarizability

17.990444

Polar Surface Area

71.84

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity