Molecule

ID:37470

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c1-6-7(2)13-14(8(6)3)4-10-12-9(5-17-10)11(15)16/h9-10,12H,4-5H2,1-3H3,(H,15,16)
InChIKey
UAUAVBQOKJUJJL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)Cn1nc(c(c1C)C)C
Isomeric Smiles
n1(nc(c(c1C)C)C)CC1SCC(N1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.590588
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1728407
LogD (pH = 7.4)
-1.785409
Log P
-1.1694278
Molar Refractivity
78.4336
Polarizability
25.968466
Polar Surface Area
67.15
Rotatable Bonds
3
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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