Molecule

ID:40927

General Information

Structure

Molecular Formula

C₁₀H₁₀N₂O₃

Molecular Mass

206.198

Exact Mass

206.06914219

Charge

0

InChI

InChI=1S/C10H10N2O3/c1-2-3-10-11-8-5-4-7(12(13)14)6-9(8)15-10/h4-6H,2-3H2,1H3

InChIKey

MQQPDIMYKKCHMW-UHFFFAOYSA-N

Canonic Smiles

CCCc1nc2c(o1)cc(cc2)[N+](=O)[O-]

Isomeric Smiles

c1c(cc2c(c1)nc(o2)CCC)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.5280166

LogD (pH = 7.4)

2.5280187

Log P

2.528019

Molar Refractivity

53.7164

Polarizability

21.14668

Polar Surface Area

71.85

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