Molecule

ID:7911

General Information

Structure

MolImage

Molecular Formula

C₈H₄N₂S

Molecular Mass

160.19576

Exact Mass

160.00951914

Charge

0

InChI

InChI=1S/C8H4N2S/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H

InChIKey

GDHYPPBFBJXNRE-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1ccccc1C#N

Isomeric Smiles

c1cc(c(cc1)C#N)N=C=S

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.851167

LogD (pH = 7.4)

2.8511672

Log P

2.8511672

Molar Refractivity

48.8425

Polarizability

17.865679

Polar Surface Area

36.15

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