Molecule

ID:4027

General Information

Structure

MolImage

Molecular Formula

C₉H₈N₂S

Molecular Mass

176.23822

Exact Mass

176.04081927

Charge

0

InChI

InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)

InChIKey

JZWDLUGQTRKBNA-UHFFFAOYSA-N

Canonic Smiles

NC(=N)c1cc2c(s1)cccc2

Isomeric Smiles

C(=N)(c1sc2c(c1)cccc2)N

Calculated Properties

JChem

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-0.44151

LogD (pH = 7.4)

0.6492222

Log P

1.9021785

Molar Refractivity

60.8547

Polarizability

20.207655

Polar Surface Area

49.87

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.23

LOG S

-3.52

Solubility (Water)

6.48e-02 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity