Molecule

ID:36780

General Information
Structure
Molecular Formula
C₁₆H₁₂N₂O₃S
Molecular Mass
312.34308
Exact Mass
312.05686325
Charge
0
InChI
InChI=1S/C16H12N2O3S/c19-13-7-6-10(9-14(13)20)8-12-15(21)18(16(22)17-12)11-4-2-1-3-5-11/h1-9,19-20H,(H,17,22)/b12-8+
InChIKey
IYLXAOKJWRWHTO-XYOKQWHBSA-N
Canonic Smiles
SC1=N/C(=C/c2ccc(c(c2)O)O)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2cc(c(cc2)O)O)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.0168524
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1791532
LogD (pH = 7.4)
2.3133702
Log P
3.285125
Molar Refractivity
87.0123
Polarizability
32.611465
Polar Surface Area
73.13
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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