Molecule

ID:71200

General Information

Structure

MolImage

Molecular Formula

C₇H₆ClNS

Molecular Mass

171.64724

Exact Mass

170.99094788

Charge

0

InChI

InChI=1S/C7H6ClNS/c1-5(10)6-2-7(8)4-9-3-6/h2-4H,1H3

InChIKey

AKUPFQNTDIJUMG-UHFFFAOYSA-N

Canonic Smiles

CC(=S)c1cc(Cl)cnc1

Isomeric Smiles

C(=S)(C)c1cncc(c1)Cl

Calculated Properties

JChem

Acid pKa

14.823162

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.8065847

LogD (pH = 7.4)

1.8071282

Log P

1.8071352

Molar Refractivity

47.0996

Polarizability

18.41443

Polar Surface Area

12.89

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