Molecule

ID:114277

General Information
Structure
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c1-8-7-16-12-14-11(6-15(8)12)9-3-2-4-10(13)5-9/h2-7H,13H2,1H3
InChIKey
PWVMOAXXVZCWRT-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1cn2c(n1)scc2C
Isomeric Smiles
c12n(cc(n1)c1cc(N)ccc1)c(cs2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1423619
LogD (pH = 7.4)
2.1586885
Log P
2.1589
Molar Refractivity
78.1267
Polarizability
25.826956
Polar Surface Area
43.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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