Molecule

ID:27751

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S₂
Molecular Mass
225.33374
Exact Mass
225.03943937
Charge
0
InChI
InChI=1S/C9H11N3S2/c1-5-6(2)14-4-7(5)8-10-11-9(13)12(8)3/h4H,1-3H3,(H,11,13)
InChIKey
YEQRMXBSHBPNAE-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(c1C)c1nnc(n1C)S
Isomeric Smiles
c1(c2c(c(sc2)C)C)n(c(nn1)S)C
Calculated Properties
JChem
Acid pKa
8.085209
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8588192
LogD (pH = 7.4)
2.781793
Log P
2.8599517
Molar Refractivity
73.9137
Polarizability
23.544832
Polar Surface Area
30.71
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
No Data Available
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Molecule Details
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References
Bioactivity
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