Molecule

ID:36499

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-14(2)6-7-16(13(20)15-14)10-5-4-9(12(17)18)8-11(10)19-3/h4-8H,1-3H3,(H,15,20)(H,17,18)
InChIKey
WMHJICWUDGJQIH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1N1C=CC(N=C1S)(C)C)C(=O)O
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(cc(C(=O)O)cc1)OC
Calculated Properties
JChem
Acid pKa
4.368472
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6814405
LogD (pH = 7.4)
-0.6472098
Log P
2.6334047
Molar Refractivity
81.0334
Polarizability
30.21156
Polar Surface Area
62.13
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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