Molecule
ID:17611
General Information
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7H,5H2,(H,12,13)
InChIKey
RXOSZQRLNYGARB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(=N1)c1ccncc1
Isomeric Smiles
C1(=NC(CS1)C(=O)O)c1ccncc1
Calculated Properties
JChem
Acid pKa
3.1206815
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.86679345
LogD (pH = 7.4)
-2.3703573
Log P
-0.34539273
Molar Refractivity
53.24
Polarizability
20.41805
Polar Surface Area
62.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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