Molecule

ID:115896

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c14-9(15)5-8-6-17-11(12-8)13-10(16)7-3-1-2-4-7/h6-7H,1-5H2,(H,14,15)(H,12,13,16)
InChIKey
GVTCISMDAJVULN-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)Nc1scc(n1)CC(=O)O
Isomeric Smiles
c1(NC(=O)C2CCCC2)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.7993042
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.54359305
LogD (pH = 7.4)
-1.0163931
Log P
2.2465312
Molar Refractivity
63.1395
Polarizability
23.95484
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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