Molecule

ID:81092

General Information
Structure
Molecular Formula
C₁₂H₁₀BrN₃O₄S
Molecular Mass
372.1945
Exact Mass
370.95753882
Charge
0
InChI
InChI=1S/C12H10BrN3O4S/c13-11-9(15(17)18)10(16(19)20)12(21-11)14-7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2
InChIKey
HWOVTJOQJZTNJA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCCc2ccccc2)sc(c1[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.816967
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.870313
LogD (pH = 7.4)
4.870313
Log P
4.870313
Molar Refractivity
83.3172
Polarizability
30.25655
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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