Molecule

ID:43959

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₂S
Molecular Mass
296.34368
Exact Mass
296.06194863
Charge
0
InChI
InChI=1S/C16H12N2O2S/c19-15(20)14-11-21-16(17-14)18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H,(H,19,20)
InChIKey
JDRMRZYXTGHJDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)N(c1ccccc1)c1ccccc1
Isomeric Smiles
c1(nc(cs1)C(=O)O)N(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9195726
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0942593
LogD (pH = 7.4)
1.4778128
Log P
4.681282
Molar Refractivity
80.7844
Polarizability
30.765738
Polar Surface Area
53.43
Rotatable Bonds
4
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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