Molecule

ID:12989

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄S
Molecular Mass
284.33144
Exact Mass
284.083078
Charge
0
InChI
InChI=1S/C12H16N2O4S/c1-13-6-8-14(9-7-13)19(17,18)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKey
GTJAJCVRIVTFGC-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
C1N(CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O)C
Calculated Properties
Provided by Enamine
CLogP
-0.51
H Donor
1
Polar Surface Area
77.92
Rotatable Bonds
2
JChem
Log P
-1.82
LogD (pH = 7.4)
-2.78
LogD (pH = 5.5)
-1.88
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Polar Surface Area
77.92
Molar Refractivity
71
Polarizability
28.76
Acid pKa
3.47
Lipinski's Rule of Five
true
LOG S
-1.42
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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