Molecule

ID:14600

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂S
Molecular Mass
251.30482
Exact Mass
251.07284767
Charge
0
InChI
InChI=1S/C11H13N3O2S/c1-2-7-5-8-10(12-4-3-9(15)16)13-6-14-11(8)17-7/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,14)
InChIKey
FRKLHYPYUBUYJK-UHFFFAOYSA-N
Canonic Smiles
CCc1sc2c(c1)c(NCCC(=O)O)ncn2
Isomeric Smiles
c12c(sc(c2)CC)ncnc1NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.584447
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.95725244
LogD (pH = 7.4)
-0.7511093
Log P
1.5865523
Molar Refractivity
66.8866
Polarizability
24.879944
Polar Surface Area
75.11
Rotatable Bonds
5
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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