Molecule

ID:30931

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂OS
Molecular Mass
216.25902
Exact Mass
216.03573389
Charge
0
InChI
InChI=1S/C11H8N2OS/c1-7-9(6-14)13-8-4-2-3-5-10(8)15-11(13)12-7/h2-6H,1H3
InChIKey
QIPHXUDTMCOVMO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nc2n1c1ccccc1s2
Isomeric Smiles
c12n(c(c(n1)C)C=O)c1c(s2)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6225011
LogD (pH = 7.4)
1.6231912
Log P
1.6232
Molar Refractivity
70.6772
Polarizability
23.147478
Polar Surface Area
34.37
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
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Molecule Details
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References
Bioactivity
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