Molecule

ID:21552

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂S
Molecular Mass
214.28466
Exact Mass
214.0775987
Charge
0
InChI
InChI=1S/C9H14N2O2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h3-6,11H,2,7,10H2,1H3
InChIKey
PEDHCXVSNZZLSR-UHFFFAOYSA-N
Canonic Smiles
CCCNS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)NCCC
Calculated Properties
JChem
Acid pKa
10.937897
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.85302806
LogD (pH = 7.4)
0.85324144
Log P
0.8533571
Molar Refractivity
57.0856
Polarizability
22.278408
Polar Surface Area
72.19
Rotatable Bonds
3
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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