Molecule

ID:9785

General Information

Structure

Molecular Formula

C₈H₁₀N₂OS

Molecular Mass

182.2428

Exact Mass

182.05138395

Charge

0

InChI

InChI=1S/C8H10N2OS/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)

InChIKey

AHUNGRSFNOFSNE-UHFFFAOYSA-N

Canonic Smiles

NNC(=O)c1ccc(cc1)SC

Isomeric Smiles

CSc1ccc(cc1)C(=O)NN

Calculated Properties

JChem

Acid pKa

14.323641

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.1547352

LogD (pH = 7.4)

1.1556163

Log P

1.1556276

Molar Refractivity

52.3794

Polarizability

19.468973

Polar Surface Area

55.12

Rotatable Bonds

2

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