Molecule

ID:45390

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-16-10-5-4-8(13)7-9(10)14-12(15)11-3-2-6-17-11/h2-7H,13H2,1H3,(H,14,15)
InChIKey
NEYGVUFMERYELP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)c1cccs1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)c1sccc1
Calculated Properties
JChem
Acid pKa
11.024727
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9496571
LogD (pH = 7.4)
1.9907532
Log P
1.9914148
Molar Refractivity
69.645
Polarizability
25.285837
Polar Surface Area
64.35
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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