Molecule

ID:83073

General Information
Structure
Molecular Formula
C₈H₈BrN₃O₄S₂
Molecular Mass
354.20082
Exact Mass
352.91395975
Charge
0
InChI
InChI=1S/C8H8BrN3O4S2/c9-7-5(11(13)14)6(12(15)16)8(18-7)10-1-3-17-4-2-10/h1-4H2
InChIKey
AGRUGGUNYYBXMD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Br)N1CCSCC1
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])N1CCSCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.2036033
LogD (pH = 7.4)
3.2036033
Log P
3.2036033
Molar Refractivity
73.5445
Polarizability
26.968353
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
No Data Available
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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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