Molecule

ID:61373

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₃S
Molecular Mass
268.33204
Exact Mass
268.08816338
Charge
0
InChI
InChI=1S/C12H16N2O3S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)18(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKey
GMFUJBCDPRSFMV-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1c2ccccc2nc1S(=O)(=O)O)C
Isomeric Smiles
c1(S(=O)(=O)O)n(c2c(n1)cccc2)CCC(C)C
Calculated Properties
JChem
Acid pKa
-4.654988
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5821563
LogD (pH = 7.4)
0.58284724
Log P
0.35516384
Molar Refractivity
68.3832
Polarizability
28.373018
Polar Surface Area
72.19
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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