Molecule

ID:33337

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c17-12-13-10-7-9(1-2-11(10)16-12)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2,(H,13,17)
InChIKey
LDFBAAFSYWEZIQ-UHFFFAOYSA-N
Canonic Smiles
Sc1oc2c(n1)cc(cc2)CN1CCOCC1
Isomeric Smiles
n1c(oc2c1cc(CN1CCOCC1)cc2)S
Calculated Properties
JChem
Acid pKa
7.478543
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8800864
LogD (pH = 7.4)
1.5203562
Log P
1.6035134
Molar Refractivity
67.8234
Polarizability
27.595552
Polar Surface Area
38.5
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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