Molecule

ID:52145

General Information

Structure

Molecular Formula

C₈H₁₀N₂OS

Molecular Mass

182.2428

Exact Mass

182.05138395

Charge

0

InChI

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

InChIKey

YGMXDSWMRIXNTI-UHFFFAOYSA-N

Canonic Smiles

COc1cccc(c1)NC(=S)N

Isomeric Smiles

N(C(=S)N)c1cc(ccc1)OC

Calculated Properties

JChem

Acid pKa

9.444266

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

1.6095618

LogD (pH = 7.4)

1.6058997

Log P

1.609609

Molar Refractivity

54.0518

Polarizability

20.391401

Polar Surface Area

47.28

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