Molecule

ID:11148

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-8-4-5-10(6-9(8)2)15-14-16(3)12(17)7-11(20-14)13(18)19/h4-6,11H,7H2,1-3H3,(H,18,19)/b15-14+
InChIKey
QXKFTZUXGCZZHR-CCEZHUSRSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(/C(=N\c2ccc(c(c2)C)C)/S1)C
Isomeric Smiles
C\1(=N/c2cc(c(cc2)C)C)/N(C(=O)CC(S1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1427138
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2893049
LogD (pH = 7.4)
-0.2581103
Log P
2.0116704
Molar Refractivity
79.7936
Polarizability
29.72804
Polar Surface Area
69.97
Rotatable Bonds
2
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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