Molecule

ID:83077

General Information
Structure
Molecular Formula
C₈H₁₀BrN₃O₄S
Molecular Mass
324.1517
Exact Mass
322.95753882
Charge
0
InChI
InChI=1S/C8H10BrN3O4S/c1-2-3-4-10-8-6(12(15)16)5(11(13)14)7(9)17-8/h10H,2-4H2,1H3
InChIKey
NSTFRBONVRTIMR-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCCC
Calculated Properties
JChem
Acid pKa
13.954834
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.181078
LogD (pH = 7.4)
4.181078
Log P
4.181078
Molar Refractivity
67.8232
Polarizability
24.613169
Polar Surface Area
103.67
Rotatable Bonds
6
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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