Molecule

ID:51265

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃S
Molecular Mass
256.32134
Exact Mass
256.08816338
Charge
0
InChI
InChI=1S/C11H16N2O3S/c1-17(15,16)13-7-5-12(6-8-13)10-3-2-4-11(14)9-10/h2-4,9,14H,5-8H2,1H3
InChIKey
HEBPQBTYYPPLGG-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)N1CCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCN(c2cc(O)ccc2)CC1)C
Calculated Properties
JChem
Acid pKa
9.768932
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.34670654
LogD (pH = 7.4)
0.34493357
Log P
0.34677708
Molar Refractivity
66.3898
Polarizability
25.903053
Polar Surface Area
60.85
Rotatable Bonds
1
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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