Molecule

ID:52205

General Information

Structure

MolImage

Molecular Formula

C₈H₁₇N₃S

Molecular Mass

187.30568

Exact Mass

187.11431856

Charge

0

InChI

InChI=1S/C8H17N3S/c9-8(12)10-4-7-11-5-2-1-3-6-11/h1-7H2,(H3,9,10,12)

InChIKey

ANIWOJALUCBCGB-UHFFFAOYSA-N

Canonic Smiles

NC(=S)NCCN1CCCCC1

Isomeric Smiles

N(C(=S)N)CCN1CCCCC1

Calculated Properties

JChem

Acid pKa

13.159411

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

-2.272001

LogD (pH = 7.4)

-0.5240951

Log P

0.61872244

Molar Refractivity

56.1913

Polarizability

21.9786

Polar Surface Area

41.29

Rotatable Bonds

3

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