Molecule

ID:44563

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₂S
Molecular Mass
289.3528
Exact Mass
289.08849774
Charge
0
InChI
InChI=1S/C14H15N3O2S/c18-13(19)12-10-20-14(15-12)17-8-6-16(7-9-17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,18,19)
InChIKey
ONISFFSBNXBAKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)N1CCN(CC1)c1ccccc1
Isomeric Smiles
n1c(scc1C(=O)O)N1CCN(CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9786286
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6208628
LogD (pH = 7.4)
0.0044066478
Log P
2.8301094
Molar Refractivity
78.6011
Polarizability
28.997938
Polar Surface Area
56.67
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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