Molecule

ID:7978

General Information

Structure

Molecular Formula

C₈H₄ClNOS

Molecular Mass

197.64146

Exact Mass

196.97021243

Charge

0

InChI

InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H

InChIKey

OTZBZZNWOAIAEN-UHFFFAOYSA-N

Canonic Smiles

S=C=NC(=O)c1ccc(cc1)Cl

Isomeric Smiles

c1cc(ccc1C(=O)N=C=S)Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.840698

LogD (pH = 7.4)

2.840698

Log P

2.840698

Molar Refractivity

51.2736

Polarizability

19.810087

Polar Surface Area

29.43

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