Standard InChI: InChI=1S/C13H11IN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
Standard InChI Key: HMJGYTVUVRUMDD-UHFFFAOYSA-N
Associated Targets(non-human)
Acetolactate synthase 354 Activities
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Xanthium strumarium 250 Activities
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Ipomoea lacunosa 128 Activities
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Abutilon theophrasti 831 Activities
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Echinochloa crus-galli 3685 Activities
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Glycine max 342 Activities
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Zea mays 820 Activities
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Cyperus iria 145 Activities
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Chenopodium album 769 Activities
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Amaranthus retroflexus 1838 Activities
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Persicaria nodosa 102 Activities
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Digitaria sanguinalis 1594 Activities
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Gossypium hirsutum 233 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: 402.14
Molecular Weight (Monoisotopic): 401.9713
AlogP: 2.59
#Rotatable Bonds: 5
Polar Surface Area: 90.77
Molecular Species: ACID
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.73
CX Basic pKa: 0.03
CX LogP: 3.69
CX LogD: 0.19
Aromatic Rings: 2
Heavy Atoms: 21
QED Weighted: 0.77
Np Likeness Score: -0.65
References
1.NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T. (1996) Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids, 21 (3):[10.1584/jpestics.21.293]
