Molecule

ID:79086

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₅OS
Molecular Mass
327.40408
Exact Mass
327.11538119
Charge
0
InChI
InChI=1S/C16H17N5OS/c1-12-4-6-14(7-5-12)23-10-13-9-21(22)16(15(8-17)19-13)18-11-20(2)3/h4-7,9,11H,10H2,1-3H3
InChIKey
AZWWVEPAGZKABK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc(CSc2ccc(cc2)C)c[n+](c1/N=C/N(C)C)[O-]
Isomeric Smiles
[n+]1(c(c(nc(c1)CSc1ccc(cc1)C)C#N)/N=C/N(C)C)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.040783
LogD (pH = 7.4)
1.3628471
Log P
1.369096
Molar Refractivity
94.8976
Polarizability
34.46604
Polar Surface Area
77.74
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
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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