Molecule

ID:28115

General Information
Structure
Molecular Formula
C₁₈H₁₆N₂O₂S
Molecular Mass
324.39684
Exact Mass
324.09324876
Charge
0
InChI
InChI=1S/C18H16N2O2S/c21-15(22)11-12-23-18-19-16(13-7-3-1-4-8-13)17(20-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)(H,21,22)
InChIKey
JUDBPWPPVSRQPK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc(c([nH]1)c1ccccc1)c1ccccc1
Isomeric Smiles
c1(c([nH]c(n1)SCCC(=O)O)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.5945563
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1604168
LogD (pH = 7.4)
1.4382358
Log P
3.8671765
Molar Refractivity
91.8561
Polarizability
38.191845
Polar Surface Area
65.98
Rotatable Bonds
6
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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