Molecule

ID:53363

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃S
Molecular Mass
281.3308
Exact Mass
281.08341236
Charge
0
InChI
InChI=1S/C12H15N3O3S/c1-7(2)4-5-15-9-8(10(16)18-12(15)17)6-13-11(14-9)19-3/h6-7H,4-5H2,1-3H3
InChIKey
VAMMWCTUELXTCN-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc2c(n1)n(CCC(C)C)c(=O)oc2=O
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)n2CCC(C)C)SC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.929041
LogD (pH = 7.4)
2.9290426
Log P
2.9290426
Molar Refractivity
73.0471
Polarizability
27.633856
Polar Surface Area
72.39
Rotatable Bonds
4
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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