Molecule

ID:52115

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₂S
Molecular Mass
224.27948
Exact Mass
224.06194863
Charge
0
InChI
InChI=1S/C10H12N2O2S/c1-2-14-9(13)7-3-5-8(6-4-7)12-10(11)15/h3-6H,2H2,1H3,(H3,11,12,15)
InChIKey
ZJGHEUYKWKTKCH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)NC(=S)N
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.482463
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.127522
LogD (pH = 7.4)
2.1241667
Log P
2.1275651
Molar Refractivity
64.3625
Polarizability
24.130795
Polar Surface Area
64.35
Rotatable Bonds
4
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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