Molecule

ID:83992

General Information

Structure

Molecular Formula

C₇H₆N₂OS

Molecular Mass

166.20034

Exact Mass

166.02008382

Charge

0

InChI

InChI=1S/C7H6N2OS/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3

InChIKey

XAPHRZKQDIJZDU-UHFFFAOYSA-N

Canonic Smiles

COc1ccc2c(c1)nsn2

Isomeric Smiles

s1nc2c(n1)ccc(c2)OC

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.9592032

LogD (pH = 7.4)

1.9592036

Log P

1.9592036

Molar Refractivity

43.0036

Polarizability

17.30579

Polar Surface Area

35.01

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