Molecule

ID:75404

General Information

Structure

Molecular Formula

C₁₂H₉Cl₂NO

Molecular Mass

254.11196

Exact Mass

253.00611927

Charge

0

InChI

InChI=1S/C12H9Cl2NO/c13-11-6-5-10(7-12(11)14)16-9-3-1-8(15)2-4-9/h1-7H,15H2

InChIKey

BRHDZZRNYSNPSO-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1)Oc1ccc(c(c1)Cl)Cl

Isomeric Smiles

O(c1ccc(cc1)N)c1ccc(c(c1)Cl)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.841177

LogD (pH = 7.4)

3.8525496

Log P

3.8526964

Molar Refractivity

66.6088

Polarizability

25.564796

Polar Surface Area

35.25

Rotatable Bonds

2

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