Standard InChI: InChI=1S/C13H13N3O5/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,14H2,1-2H3,(H,17,18)
Standard InChI Key: IGCRALGSUJBBKI-UHFFFAOYSA-N
Associated Targets(non-human)
Glycine max 342 Activities
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Xanthium strumarium 250 Activities
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Abutilon theophrasti 831 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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Echinochloa crus-galli 3685 Activities
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Acetolactate synthase 354 Activities
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Gossypium hirsutum 233 Activities
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Zea mays 820 Activities
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Ipomoea lacunosa 128 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: 291.26
Molecular Weight (Monoisotopic): 291.0855
AlogP: 1.57
#Rotatable Bonds: 5
Polar Surface Area: 116.79
Molecular Species: ACID
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.31
CX Basic pKa: 1.31
CX LogP: 2.58
CX LogD: -0.46
Aromatic Rings: 2
Heavy Atoms: 21
QED Weighted: 0.80
Np Likeness Score: -0.46
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]
