Molecule

ID:80662

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂OS
Molecular Mass
190.22174
Exact Mass
190.02008382
Charge
0
InChI
InChI=1S/C9H6N2OS/c12-5-7-1-3-8(4-2-7)9-6-13-11-10-9/h1-6H
InChIKey
KCYKKBNXHITUOU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1csnn1
Isomeric Smiles
n1nc(cs1)c1ccc(cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.307561
LogD (pH = 7.4)
2.3075614
Log P
2.3075614
Molar Refractivity
51.7042
Polarizability
20.097912
Polar Surface Area
42.85
Rotatable Bonds
2
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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