Molecule

ID:79226

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrN₄O₃S
Molecular Mass
399.2629
Exact Mass
398.00482336
Charge
0
InChI
InChI=1S/C14H15N4O3S.BrH/c1-16(2)10-15-14-17(6-7-22-14)9-13(19)11-4-3-5-12(8-11)18(20)21;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1
InChIKey
LEHATRNHVLQSJH-UHFFFAOYSA-M
Canonic Smiles
CN(/C=N/c1scc[n+]1CC(=O)c1cccc(c1)[N+](=O)[O-])C.[Br-]
Isomeric Smiles
[n+]1(c(/N=C/N(C)C)scc1)CC(=O)c1cc(ccc1)[N+](=O)[O-].[Br-]
Calculated Properties
JChem
Acid pKa
13.901776
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.9569339
LogD (pH = 7.4)
-1.9377098
Log P
-1.9374589
Molar Refractivity
96.6561
Polarizability
31.022514
Polar Surface Area
82.37
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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