Molecule

ID:101062

General Information

Structure

MolImage

Molecular Formula

C₆H₆N₂OS

Molecular Mass

154.18964

Exact Mass

154.02008382

Charge

0

InChI

InChI=1S/C6H6N2OS/c1-4-6(7-3-10)5(2)9-8-4/h1-2H3

InChIKey

VEJISXGKUSXQBS-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1c(C)noc1C

Isomeric Smiles

c1(c(onc1C)C)N=C=S

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.6905433

LogD (pH = 7.4)

1.6905478

Log P

1.690548

Molar Refractivity

44.3041

Polarizability

15.54964

Polar Surface Area

38.39

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