Molecule

ID:24572

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-2-10-13(11,12)8-5-3-7(9)4-6-8/h3-6,10H,2,9H2,1H3
InChIKey
FDZPXCJOUIWRII-UHFFFAOYSA-N
Canonic Smiles
CCNS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)NCC
Calculated Properties
JChem
Acid pKa
10.938732
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.33053324
LogD (pH = 7.4)
0.3307196
Log P
0.33083466
Molar Refractivity
52.5616
Polarizability
20.444075
Polar Surface Area
72.19
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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