Molecule

ID:78582

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂OS
Molecular Mass
164.18446
Exact Mass
164.00443376
Charge
0
InChI
InChI=1S/C7H4N2OS/c10-4-5-1-2-7-6(3-5)8-9-11-7/h1-4H
InChIKey
BWKIBIZZLRPKFY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)nns2
Isomeric Smiles
n1nsc2c1cc(cc2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7559189
LogD (pH = 7.4)
1.755919
Log P
1.755919
Molar Refractivity
42.8023
Polarizability
16.68642
Polar Surface Area
42.85
Rotatable Bonds
1
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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