Molecule

ID:55965

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂S
Molecular Mass
223.25166
Exact Mass
223.04154754
Charge
0
InChI
InChI=1S/C9H9N3O2S/c1-6-10-11-9(12(6)2)15-8-4-3-7(5-13)14-8/h3-5H,1-2H3
InChIKey
USERAWVDTYYSEC-UHFFFAOYSA-N
Canonic Smiles
Cn1c(Sc2ccc(o2)C=O)nnc1C
Isomeric Smiles
c1(n(c(nn1)C)C)Sc1oc(cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9758587
LogD (pH = 7.4)
0.9761013
Log P
0.9761044
Molar Refractivity
58.952
Polarizability
21.295849
Polar Surface Area
60.92
Rotatable Bonds
3
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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