Molecule

ID:71753

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂S
Molecular Mass
201.24614
Exact Mass
201.05719761
Charge
0
InChI
InChI=1S/C7H11N3O2S/c1-4(2)6-8-7(10-9-6)13-3-5(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKey
VDIOBBLMXDLMPH-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc([nH]1)SCC(=O)O)C
Isomeric Smiles
[nH]1c(nnc1C(C)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7180004
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0846597
LogD (pH = 7.4)
-2.5808158
Log P
0.545444
Molar Refractivity
51.3355
Polarizability
19.07006
Polar Surface Area
78.87
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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