Molecule

ID:77507

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂OS
Molecular Mass
190.22174
Exact Mass
190.02008382
Charge
0
InChI
InChI=1S/C9H6N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-6H
InChIKey
DCIBDJAGZUQNKM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(nc1)c1cccs1
Isomeric Smiles
n1c(ncc(c1)C=O)c1cccs1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7454579
LogD (pH = 7.4)
1.7454584
Log P
1.7454584
Molar Refractivity
61.6073
Polarizability
19.39306
Polar Surface Area
42.85
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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