Molecule

ID:44375

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O₂S
Molecular Mass
240.32194
Exact Mass
240.09324876
Charge
0
InChI
InChI=1S/C11H16N2O2S/c14-16(15)12-8-4-5-9-13(16)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKey
JHTKYQQQHIFMHU-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)NCCCCN1Cc1ccccc1
Isomeric Smiles
C1CCNS(=O)(=O)N(C1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.625061
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8099926
LogD (pH = 7.4)
0.8099719
Log P
0.8099949
Molar Refractivity
63.6853
Polarizability
25.64386
Polar Surface Area
49.41
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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