Molecule

ID:115713

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₃S
Molecular Mass
288.32168
Exact Mass
288.05686325
Charge
0
InChI
InChI=1S/C14H12N2O3S/c17-12(7-6-10-4-2-1-3-5-10)16-14-15-11(9-20-14)8-13(18)19/h1-7,9H,8H2,(H,18,19)(H,15,16,17)/b7-6+
InChIKey
IKCNINICQKOPEY-VOTSOKGWSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)/C=C/c1ccccc1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
3.695508
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.133784
LogD (pH = 7.4)
-0.3704297
Log P
2.9370296
Molar Refractivity
76.9545
Polarizability
28.50155
Polar Surface Area
79.29
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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