Molecule

ID:18183

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₂S
Molecular Mass
272.32228
Exact Mass
272.06194863
Charge
0
InChI
InChI=1S/C14H12N2O2S/c1-9-8-19-14-15-13(12(7-17)16(9)14)10-3-5-11(18-2)6-4-10/h3-8H,1-2H3
InChIKey
IKGDGHBVWWWUGA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n1c(C)cs2)c1ccc(cc1)OC
Isomeric Smiles
c12n(c(c(n1)c1ccc(cc1)OC)C=O)c(cs2)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.128753
LogD (pH = 7.4)
2.1290956
Log P
2.1291
Molar Refractivity
86.351
Polarizability
29.100342
Polar Surface Area
43.6
Rotatable Bonds
3
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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