Molecule

ID:34189

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₃S
Molecular Mass
289.30974
Exact Mass
289.05211223
Charge
0
InChI
InChI=1S/C13H11N3O3S/c1-19-12(18)7-8-6-11(17)16(15-8)13-14-9-4-2-3-5-10(9)20-13/h2-6,17H,7H2,1H3
InChIKey
YPKXMSZQYRTVNO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nn(c(c1)O)c1nc2c(s1)cccc2
Isomeric Smiles
n1n(c(cc1CC(=O)OC)O)c1sc2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
6.2285786
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.765693
LogD (pH = 7.4)
1.7346568
Log P
2.8387587
Molar Refractivity
71.9026
Polarizability
28.963968
Polar Surface Area
77.24
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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