Molecule

ID:70749

General Information

Structure

MolImage

Molecular Formula

C₈H₁₀N₂O₂

Molecular Mass

166.1772

Exact Mass

166.07422757

Charge

0

InChI

InChI=1S/C8H10N2O2/c1-5-6(2)8(10(11)12)4-3-7(5)9/h3-4H,9H2,1-2H3

InChIKey

XXIWYZBTCKMAMY-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(c(c1C)C)N

Isomeric Smiles

Nc1c(c(c(cc1)[N+](=O)[O-])C)C

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.1110823

LogD (pH = 7.4)

2.111146

Log P

2.111147

Molar Refractivity

47.1613

Polarizability

16.876108

Polar Surface Area

69.16

Rotatable Bonds

1

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