Molecule

ID:91031

General Information

Structure

Molecular Formula

C₈H₁₁BrN₃O₄S

Molecular Mass

325.15964

Exact Mass

323.96536385

Charge

0

InChI

InChI=1S/C8H10BrN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)

InChIKey

JKFZDMLFJVXWBF-UHFFFAOYSA-N

Canonic Smiles

[O-]S(=O)(=O)O.Brc1cccc(c1)CNC(=N)[NH2+]

Isomeric Smiles

Brc1cccc(c1)CNC(=N)[NH2+].[O-]S(=O)(=O)O

Calculated Properties

JChem

H Acceptors

2

H Donor

3

LogD (pH = 5.5)

-0.88141435

LogD (pH = 7.4)

-0.87763834

Log P

1.5339961

Molar Refractivity

74.1616

Polarizability

20.128368

Polar Surface Area

63.52

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3-Bromobenzylguanidinium sulphate

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity