Molecule

ID:70977

General Information

Structure

Molecular Formula

C₇H₅Cl₂NO₂

Molecular Mass

206.0261

Exact Mass

204.96973377

Charge

0

InChI

InChI=1S/C7H5Cl2NO2/c1-4-2-5(8)3-6(9)7(4)10(11)12/h2-3H,1H3

InChIKey

SGSOOBQNRQUSIL-UHFFFAOYSA-N

Canonic Smiles

Clc1cc(C)c(c(c1)Cl)[N+](=O)[O-]

Isomeric Smiles

c1(c(c(cc(c1)Cl)C)[N+](=O)[O-])Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.6347408

LogD (pH = 7.4)

3.6347408

Log P

3.6347408

Molar Refractivity

47.0293

Polarizability

17.88462

Polar Surface Area

43.14

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