Standard InChI: InChI=1S/C13H12ClNO3/c14-9-3-1-8(2-4-9)13-12-10(5-6-17-13)11(7-16)18-15-12/h1-4,13,16H,5-7H2
Standard InChI Key: IBCYQSKOSLAJSO-UHFFFAOYSA-N
Associated Targets(non-human)
Blumeria graminis 462 Activities
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Puccinia recondita 281 Activities
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Phytophthora infestans 820 Activities
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Botrytis cinerea 4183 Activities
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Rhizoctonia solani 2251 Activities
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Pyricularia oryzae 1832 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: 265.70
Molecular Weight (Monoisotopic): 265.0506
AlogP: 2.48
#Rotatable Bonds: 2
Polar Surface Area: 55.49
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.35
CX Basic pKa:
CX LogP: 2.03
CX LogD: 2.03
Aromatic Rings: 2
Heavy Atoms: 18
QED Weighted: 0.91
Np Likeness Score: -0.09
References
1.Kim HJ, Jang JY, Chung KH, Lee JH.. (1999) Synthesis and Fungicidal Activities of 4,5-Dihydro-7H-pyrano[3,4-c]isoxazole Derivatives., 63 (3):[PMID:27393257][10.1271/bbb.63.494]
