Molecule

ID:83074

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃O₄S
Molecular Mass
322.13582
Exact Mass
320.94188875
Charge
0
InChI
InChI=1S/C8H8BrN3O4S/c9-7-5(11(13)14)6(12(15)16)8(17-7)10-3-1-2-4-10/h1-4H2
InChIKey
KFLDZDUTUDDCHE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Br)N1CCCC1
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])N1CCCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.2482421
LogD (pH = 7.4)
3.2482421
Log P
3.2482421
Molar Refractivity
65.7254
Polarizability
23.939205
Polar Surface Area
94.88
Rotatable Bonds
3
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
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