Molecule

ID:115703

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃S
Molecular Mass
242.29476
Exact Mass
242.07251332
Charge
0
InChI
InChI=1S/C10H14N2O3S/c1-10(2,3)8(15)12-9-11-6(5-16-9)4-7(13)14/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKey
HTSIMFPNXXBLBQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1scc(n1)CC(=O)O
Isomeric Smiles
c1(NC(=O)C(C)(C)C)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
4.076525
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9409266
LogD (pH = 7.4)
-0.7366414
Log P
2.377134
Molar Refractivity
60.2407
Polarizability
22.83901
Polar Surface Area
79.29
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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