Molecule

ID:21545

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h2-6,11H,1,7,10H2
InChIKey
ZAYPEKUIXUZNDI-UHFFFAOYSA-N
Canonic Smiles
C=CCNS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)NCC=C
Calculated Properties
JChem
Acid pKa
10.925282
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7049641
LogD (pH = 7.4)
0.7051578
Log P
0.70527655
Molar Refractivity
56.9757
Polarizability
22.032887
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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