Molecule

ID:11369

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃S
Molecular Mass
265.28834
Exact Mass
265.05211223
Charge
0
InChI
InChI=1S/C11H11N3O3S/c1-5-3-6(2)12-9-8(5)10(17)14-11(13-9)18-4-7(15)16/h3H,4H2,1-2H3,(H,15,16)(H,12,13,14,17)
InChIKey
YMFVMLKBIKMKAS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(O)c2c(n1)nc(cc2C)C
Isomeric Smiles
c12nc(nc(c1c(cc(n2)C)C)O)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4262383
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.12502947
LogD (pH = 7.4)
-1.4555792
Log P
1.941731
Molar Refractivity
69.0806
Polarizability
25.956938
Polar Surface Area
96.2
Rotatable Bonds
3
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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