Molecule

ID:36044

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c1-7-2-3-8-9(5-14-10(8)4-7)11-6-15-12(13)16-11/h2-6,14H,1H3,(H2,13,15)
InChIKey
ZXHGUUBXAHUBQI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]cc2c1cnc(s1)N
Isomeric Smiles
c1c(cc2[nH]cc(c2c1)c1sc(nc1)N)C
Calculated Properties
JChem
Acid pKa
15.1249075
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6850197
LogD (pH = 7.4)
2.74268
Log P
2.7434776
Molar Refractivity
66.4881
Polarizability
27.205664
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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