Molecule

ID:83123

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-2-17-12(16)11-9-15-13(18-11)14-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKey
HRPUUSIPGYVPBZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(s1)NCc1ccccc1
Isomeric Smiles
s1c(cnc1NCc1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.680283
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0062034
LogD (pH = 7.4)
3.0062633
Log P
3.0062642
Molar Refractivity
72.1041
Polarizability
26.973274
Polar Surface Area
51.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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