Molecule

ID:31602

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-8-3-4-10(9(2)5-8)13-11(14)6-18(17)7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
DTDOMFXWCIYLSV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C)C)CS(=O)CC(=O)O
Isomeric Smiles
S(=O)(CC(=O)Nc1c(cc(cc1)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7600954
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.81841403
LogD (pH = 7.4)
-2.3619556
Log P
0.9223809
Molar Refractivity
71.0875
Polarizability
26.610435
Polar Surface Area
83.47
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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