Molecule

ID:12800

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-14(2,3)10-6-4-9(5-7-10)12-15-16-13(19-12)20-8-11(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKey
PDRQPLQRWLUFOM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(o1)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1nc(oc1SCC(=O)O)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.995701
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4900186
LogD (pH = 7.4)
-0.15790224
Log P
3.0036287
Molar Refractivity
89.2155
Polarizability
30.298948
Polar Surface Area
76.22
Rotatable Bonds
5
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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