Molecule

ID:52096

General Information

Structure

Molecular Formula

C₇H₆Cl₂N₂S

Molecular Mass

221.10694

Exact Mass

219.96287456

Charge

0

InChI

InChI=1S/C7H6Cl2N2S/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)

InChIKey

AHQMVDBEJWQFIR-UHFFFAOYSA-N

Canonic Smiles

NC(=S)Nc1cccc(c1Cl)Cl

Isomeric Smiles

N(C(=S)N)c1c(c(ccc1)Cl)Cl

Calculated Properties

JChem

Acid pKa

9.144946

H Acceptors

0

H Donor

2

LogD (pH = 5.5)

2.9752758

LogD (pH = 7.4)

2.9680147

Log P

2.9753697

Molar Refractivity

57.1982

Polarizability

21.666143

Polar Surface Area

38.05

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

No Data Available

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Molecule Details

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References

Bioactivity