Molecule

ID:5255

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃S
Molecular Mass
227.28496
Exact Mass
227.0517183
Charge
0
InChI
InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
InChIKey
NRAHRUHGPGBWSI-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1ncc(s1)c1n[nH]cc1
Isomeric Smiles
c1c(c2sc(nc2)c2ccccc2)n[nH]c1
Calculated Properties
JChem
Acid pKa
14.174487
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9906764
LogD (pH = 7.4)
2.9907732
Log P
2.9907746
Molar Refractivity
74.6037
Polarizability
26.185402
Polar Surface Area
41.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-3.64
Solubility (Water)
5.22e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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