Standard InChI: InChI=1S/C22H18N2O3S/c25-20(13-16-6-3-5-15-4-1-2-7-18(15)16)27-17-10-8-14(9-11-17)12-19-21(26)24-22(28)23-19/h1-11,19H,12-13H2,(H2,23,24,26,28)
Standard InChI Key: VMQFAPJWYMVQGW-UHFFFAOYSA-N
Associated Targets(non-human)
Setaria viridis 435 Activities
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Echinochloa crus-galli 3685 Activities
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Stellaria media 151 Activities
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Arabidopsis thaliana 307 Activities
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Triticum aestivum 1582 Activities
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Zea mays 820 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 390.46
Molecular Weight (Monoisotopic): 390.1038
AlogP: 2.90
#Rotatable Bonds: 5
Polar Surface Area: 67.43
Molecular Species: NEUTRAL
HBA: 4
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.64
CX Basic pKa:
CX LogP: 4.10
CX LogD: 4.09
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.40
Np Likeness Score: -0.38
References
1.Han J, Wang J, Dong H, Lei J, Wang M, Fang J.. (2011) Synthesis and herbicidal activity of 5-(4-hydroxybenzyl)-2-thioxoimidazolidin-4-one esters., 16 (4):[PMID:21455096][10.3390/molecules16042833]
