Molecule

ID:12992

General Information
Structure
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c1-7-11(15-12(13)16-7)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,1H3,(H2,13,15)
InChIKey
AKUYDFUNKPADCA-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)c1c[nH]c2c1cccc2)C
Isomeric Smiles
c1cc2c(cc1)[nH]cc2c1c(sc(n1)N)C
Calculated Properties
JChem
Acid pKa
14.621297
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2200787
LogD (pH = 7.4)
3.264463
Log P
3.2650611
Molar Refractivity
66.3471
Polarizability
27.199867
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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