Standard InChI: InChI=1S/C10H10FNO3/c1-2-8-10(13)12(14)7-5-6(11)3-4-9(7)15-8/h3-5,8,14H,2H2,1H3
Standard InChI Key: GCHHILUFDJMNNE-UHFFFAOYSA-N
Associated Targets(non-human)
Allium cepa 293 Activities
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Lactuca sativa 1092 Activities
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Solanum lycopersicum 493 Activities
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Lepidium sativum 398 Activities
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Triticum aestivum 1582 Activities
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Oryza sativa 2923 Activities
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Avena fatua 609 Activities
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Echinochloa crus-galli 3685 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: 211.19
Molecular Weight (Monoisotopic): 211.0645
AlogP: 1.72
#Rotatable Bonds: 1
Polar Surface Area: 49.77
Molecular Species: NEUTRAL
HBA: 3
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.76
CX Basic pKa:
CX LogP: 1.63
CX LogD: 1.47
Aromatic Rings: 1
Heavy Atoms: 15
QED Weighted: 0.72
Np Likeness Score: -0.45
References
1.Macías FA, Chinchilla N, Arroyo E, Molinillo JM, Marín D, Varela RM.. (2010) Combined strategy for phytotoxicity enhancement of benzoxazinones., 58 (3):[PMID:20014762][10.1021/jf903445m]
2.Macías FA, Chinchilla N, Arroyo E, Varela RM, Molinillo JM, Marín D.. (2010) Multifunctionalised benzoxazinones in the systems Oryza sativa-Echinochloa crus-galli and Triticum aestivum-Avena fatua as natural-product-based herbicide leads., 66 (10):[PMID:20628996][10.1002/ps.1992]
