Molecule

ID:40255

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂O₂S
Molecular Mass
238.30606
Exact Mass
238.0775987
Charge
0
InChI
InChI=1S/C11H14N2O2S/c1-2-15-10(14)8-12-11(16)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13,16)
InChIKey
XMDBJTMVHHYSFG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNC(=S)Nc1ccccc1
Isomeric Smiles
C(=S)(Nc1ccccc1)NCC(=O)OCC
Calculated Properties
JChem
Acid pKa
9.497521
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9715991
LogD (pH = 7.4)
1.9683577
Log P
1.9716417
Molar Refractivity
68.0876
Polarizability
26.003048
Polar Surface Area
50.36
Rotatable Bonds
5
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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