Molecule

ID:28471

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c1-13-9(12)7-6(10)5-3-2-4-11-8(5)14-7/h2-4H,10H2,1H3
InChIKey
STCNNBXPNILVDE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1N)cccn2
Isomeric Smiles
c1(sc2c(c1N)cccn2)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9560406
LogD (pH = 7.4)
1.9560505
Log P
1.9560506
Molar Refractivity
53.7036
Polarizability
20.534634
Polar Surface Area
65.21
Rotatable Bonds
2
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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