Molecule

ID:83080

General Information
Structure
Molecular Formula
C₁₁H₈BrN₃O₄S
Molecular Mass
358.16792
Exact Mass
356.94188875
Charge
0
InChI
InChI=1S/C11H8BrN3O4S/c12-10-8(14(16)17)9(15(18)19)11(20-10)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKey
NGKIHRDZKFIDRF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCc2ccccc2)sc(c1[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.972318
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.581652
LogD (pH = 7.4)
4.5816507
Log P
4.581652
Molar Refractivity
78.5622
Polarizability
28.524708
Polar Surface Area
103.67
Rotatable Bonds
5
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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