Molecule

ID:12485

General Information

Structure

MolImage

Molecular Formula

C₁₀H₈ClNO

Molecular Mass

193.62962

Exact Mass

193.02944156

Charge

0

InChI

InChI=1S/C10H8ClNO/c1-6-4-10(11)12-9-3-2-7(13)5-8(6)9/h2-5,13H,1H3

InChIKey

QXJYCJKEMJEVDS-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc2c(c1)c(C)cc(n2)Cl

Isomeric Smiles

c1(ccc2c(c1)c(cc(n2)Cl)C)O

Calculated Properties

JChem

Rotatable Bonds

0

Lipinski's Rule of Five

true

Acid pKa

9.620424

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.1649077

LogD (pH = 7.4)

3.1623874

Log P

3.1649785

Molar Refractivity

52.8675

Polarizability

21.22898

Polar Surface Area

33.12

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity