Molecule

ID:41887

General Information

Structure

MolImage

Molecular Formula

C₈H₈N₄S

Molecular Mass

192.24092

Exact Mass

192.04696728

Charge

0

InChI

InChI=1S/C8H8N4S/c9-8(13)11-6-2-1-5-4-10-12-7(5)3-6/h1-4H,(H,10,12)(H3,9,11,13)

InChIKey

ZEZWIBRGVUVPJD-UHFFFAOYSA-N

Canonic Smiles

NC(=S)Nc1ccc2c(c1)[nH]nc2

Isomeric Smiles

n1[nH]c2c(c1)ccc(c2)NC(=S)N

Calculated Properties

JChem

Acid pKa

9.497692

H Acceptors

1

H Donor

3

LogD (pH = 5.5)

1.0902787

LogD (pH = 7.4)

1.0870601

Log P

1.0903422

Molar Refractivity

57.6037

Polarizability

22.206057

Polar Surface Area

66.73

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity