Molecule

ID:28114

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₂S
Molecular Mass
324.39684
Exact Mass
324.09324876
Charge
0
InChI
InChI=1S/C18H16N2O2S/c1-12(17(21)22)23-18-19-15(13-8-4-2-5-9-13)16(20-18)14-10-6-3-7-11-14/h2-12H,1H3,(H,19,20)(H,21,22)
InChIKey
MFJVYXLNZAGCGM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nc(c([nH]1)c1ccccc1)c1ccccc1)C
Isomeric Smiles
c1(nc(c([nH]1)c1ccccc1)c1ccccc1)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.529243
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2495773
LogD (pH = 7.4)
1.5316285
Log P
4.022876
Molar Refractivity
91.749
Polarizability
38.194267
Polar Surface Area
65.98
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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