Molecule

ID:81090

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₄O₄S
Molecular Mass
353.19292
Exact Mass
351.98408792
Charge
0
InChI
InChI=1S/C9H13BrN4O4S/c1-12(2)5-3-4-11-9-7(14(17)18)6(13(15)16)8(10)19-9/h11H,3-5H2,1-2H3
InChIKey
WWPXXDQIDBHFON-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Br)C
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCCN(C)C
Calculated Properties
JChem
Acid pKa
13.913898
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.41913557
LogD (pH = 7.4)
0.9469268
Log P
2.9357831
Molar Refractivity
76.8341
Polarizability
27.912722
Polar Surface Area
106.91
Rotatable Bonds
7
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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