Standard InChI: InChI=1S/C15H14N2O7/c1-21-10-7-11(22-2)17-15(16-10)24-9-6-4-5-8(14(20)23-3)12(9)13(18)19/h4-7H,1-3H3,(H,18,19)
Standard InChI Key: AWLISJDPBNXEIO-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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Gossypium hirsutum 233 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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Glycine max 342 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: 334.28
Molecular Weight (Monoisotopic): 334.0801
AlogP: 1.77
#Rotatable Bonds: 6
Polar Surface Area: 117.07
Molecular Species: ACID
HBA: 8
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.52
CX Basic pKa: 0.03
CX LogP: 2.76
CX LogD: -0.75
Aromatic Rings: 2
Heavy Atoms: 24
QED Weighted: 0.79
Np Likeness Score: -0.40
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]
