Molecule

ID:126280

General Information

Structure

MolImage

Molecular Formula

C₉H₁₆N₄S

Molecular Mass

212.31514

Exact Mass

212.10956753

Charge

0

InChI

InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)

InChIKey

HXRBAVXGYZUSED-UHFFFAOYSA-N

Canonic Smiles

CNC(=S)NCCCCc1c[nH]cn1

Isomeric Smiles

S=C(NC)NCCCCc1c[nH]cn1

Calculated Properties

JChem

Acid pKa

12.553701

H Acceptors

1

H Donor

3

LogD (pH = 5.5)

-0.2320866

LogD (pH = 7.4)

0.5527238

Log P

0.6311054

Molar Refractivity

62.0275

Polarizability

23.82216

Polar Surface Area

52.74

Rotatable Bonds

5

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity