Molecule

ID:42695

General Information

Structure

MolImage

Molecular Formula

C₁₀H₈ClNO

Molecular Mass

193.62962

Exact Mass

193.02944156

Charge

0

InChI

InChI=1S/C10H8ClNO/c11-9-7-8(3-4-10(9)13)12-5-1-2-6-12/h1-7,13H

InChIKey

SCXXHACCWYBPFG-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(cc1Cl)n1cccc1

Isomeric Smiles

n1(c2cc(c(cc2)O)Cl)cccc1

Calculated Properties

JChem

Acid pKa

9.064296

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.795282

LogD (pH = 7.4)

2.7861173

Log P

2.7954

Molar Refractivity

62.5961

Polarizability

20.791195

Polar Surface Area

25.16

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