Molecule

ID:53364

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₃S
Molecular Mass
249.24588
Exact Mass
249.0208121
Charge
0
InChI
InChI=1S/C10H7N3O3S/c1-3-4-13-7-6(8(14)16-10(13)15)5-11-9(12-7)17-2/h1,5H,4H2,2H3
InChIKey
BKHWZERISSTGEU-UHFFFAOYSA-N
Canonic Smiles
C#CCn1c(=O)oc(=O)c2c1nc(SC)nc2
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)n2CC#C)SC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.5462062
LogD (pH = 7.4)
1.5462077
Log P
1.5462077
Molar Refractivity
62.2051
Polarizability
22.905724
Polar Surface Area
72.39
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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