Molecule

ID:82159

General Information

Structure

MolImage

Molecular Formula

C₄HBrN₂O₄S

Molecular Mass

253.03074

Exact Mass

251.88403952

Charge

0

InChI

InChI=1S/C4HBrN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H

InChIKey

HTCDWPFRFHFXLG-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1sc(c(c1)[N+](=O)[O-])Br

Isomeric Smiles

s1c(c(cc1[N+](=O)[O-])[N+](=O)[O-])Br

Calculated Properties

JChem

Acid pKa

17.699892

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

2.7344007

LogD (pH = 7.4)

2.7344007

Log P

2.7344007

Molar Refractivity

43.7558

Polarizability

16.389887

Polar Surface Area

91.64

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity