Molecule

ID:14599

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂S
Molecular Mass
251.30482
Exact Mass
251.07284767
Charge
0
InChI
InChI=1S/C11H13N3O2S/c1-6-7(2)17-11-9(6)10(13-5-14-11)12-4-3-8(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKey
ORTGYBZWTNZDIS-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)sc2c1c(NCCC(=O)O)ncn2
Isomeric Smiles
c12c(sc(c2C)C)ncnc1NCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.8625855
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3262426
LogD (pH = 7.4)
-0.42248902
Log P
1.860025
Molar Refractivity
67.4038
Polarizability
24.799606
Polar Surface Area
75.11
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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