Molecule

ID:35968

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c1-14(2)8-9-16(13(19)15-14)11-7-5-4-6-10(11)12(17)18-3/h4-9H,1-3H3,(H,15,19)
InChIKey
XTMQGBSNMWTIDO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1N1C=CC(N=C1S)(C)C
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(C(=O)OC)cccc1
Calculated Properties
JChem
Acid pKa
6.6722574
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.40635
LogD (pH = 7.4)
2.775827
Log P
3.434882
Molar Refractivity
79.3393
Polarizability
29.770897
Polar Surface Area
41.9
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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