Molecule

ID:52176

General Information

Structure

MolImage

Molecular Formula

C₉H₂₀N₂S

Molecular Mass

188.3335

Exact Mass

188.13471965

Charge

0

InChI

InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)

InChIKey

QAKUNEDFMJPMGO-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCNC(=S)N

Isomeric Smiles

N(C(=S)N)CCCCCCCC

Calculated Properties

JChem

Acid pKa

13.191987

H Acceptors

0

H Donor

2

LogD (pH = 5.5)

2.8518846

LogD (pH = 7.4)

2.851884

Log P

2.8518856

Molar Refractivity

58.3078

Polarizability

23.039263

Polar Surface Area

38.05

Rotatable Bonds

7

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