Molecule

ID:11267

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c1-3-16-12(10-6-4-5-9(2)7-10)14-15-13(16)19-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKey
DTNRMUCNAHRQKI-UHFFFAOYSA-N
Canonic Smiles
CCn1c(SCC(=O)O)nnc1c1cccc(c1)C
Isomeric Smiles
n1(c(nnc1SCC(=O)O)c1cc(ccc1)C)CC
Calculated Properties
Provided by Enamine
CLogP
2.06
H Donor
1
Polar Surface Area
68.01
Rotatable Bonds
5
JChem
Log P
2.49
LogD (pH = 7.4)
-0.73
LogD (pH = 5.5)
0.86
Rotatable Bonds
5
H Donor
1
H Acceptors
4
Polar Surface Area
68.01
Molar Refractivity
87
Polarizability
28.78
Acid pKa
3.88
Lipinski's Rule of Five
true
LOG S
-4.33
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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