Molecule

ID:79227

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈BrN₃OS
Molecular Mass
368.29192
Exact Mass
367.03539521
Charge
0
InChI
InChI=1S/C15H18N3OS.BrH/c1-12-4-6-13(7-5-12)14(19)10-18-8-9-20-15(18)16-11-17(2)3;/h4-9,11H,10H2,1-3H3;1H/q+1;/p-1
InChIKey
WIPNCNHLDCXMJV-UHFFFAOYSA-M
Canonic Smiles
CN(/C=N/c1scc[n+]1CC(=O)c1ccc(cc1)C)C.[Br-]
Isomeric Smiles
[n+]1(c(/N=C/N(C)C)scc1)CC(=O)c1ccc(cc1)C.[Br-]
Calculated Properties
JChem
Acid pKa
14.158792
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.3905736
LogD (pH = 7.4)
-1.3643667
Log P
-1.3640217
Molar Refractivity
94.3726
Polarizability
30.84352
Polar Surface Area
36.55
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
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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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