Molecule

ID:85196

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c1-2-11-16-13-12(14(18)17(11)15)10(8-19-13)9-6-4-3-5-7-9/h3-8H,2,15H2,1H3
InChIKey
SIIVRAZFWLHCBU-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2scc(c2c(=O)n1N)c1ccccc1
Isomeric Smiles
n1(c(=O)c2c(nc1CC)scc2c1ccccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7703016
LogD (pH = 7.4)
2.771153
Log P
2.771164
Molar Refractivity
77.9028
Polarizability
29.714127
Polar Surface Area
58.69
Rotatable Bonds
2
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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