Standard InChI: InChI=1S/C15H16N2O6/c1-4-22-9-6-5-7-10(13(9)14(18)19)23-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)
Standard InChI Key: WAINREHATCVFJU-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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Gossypium hirsutum 233 Activities
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Zea mays 820 Activities
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Glycine max 342 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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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: 320.30
Molecular Weight (Monoisotopic): 320.1008
AlogP: 2.38
#Rotatable Bonds: 7
Polar Surface Area: 100.00
Molecular Species: ACID
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.16
CX Basic pKa: 0.03
CX LogP: 2.96
CX LogD: -0.49
Aromatic Rings: 2
Heavy Atoms: 23
QED Weighted: 0.83
Np Likeness Score: -0.57
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]
