Molecule

ID:79223

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉BrN₄OS
Molecular Mass
383.30656
Exact Mass
382.04629425
Charge
0
InChI
InChI=1S/C15H19N4OS.BrH/c1-11-5-7-13(8-6-11)14(20)9-19-15(16-10-18(3)4)21-12(2)17-19;/h5-8,10H,9H2,1-4H3;1H/q+1;/p-1
InChIKey
ZXYMEJDFBIFEAZ-UHFFFAOYSA-M
Canonic Smiles
CN(/C=N/c1sc(n[n+]1CC(=O)c1ccc(cc1)C)C)C.[Br-]
Isomeric Smiles
[n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1ccc(cc1)C.[Br-]
Calculated Properties
JChem
Acid pKa
13.736001
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.5448229
LogD (pH = 7.4)
-0.5389691
Log P
-0.5388937
Molar Refractivity
108.3207
Polarizability
31.774895
Polar Surface Area
49.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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