Standard InChI: InChI=1S/C21H20N2O4/c24-14-23-18(19-8-4-10-26-19)13-17(22-25)16(12-15-6-2-1-3-7-15)21(23)20-9-5-11-27-20/h1-11,14,16,18,21,25H,12-13H2/b22-17-
Standard InChI Key: ICKLMIUCXOAFLM-XLNRJJMWSA-N
Associated Targets(non-human)
Rhizopus 548 Activities
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Aspergillus niger 16508 Activities
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Aspergillus flavus 8875 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 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: 364.40
Molecular Weight (Monoisotopic): 364.1423
AlogP: 4.21
#Rotatable Bonds: 5
Polar Surface Area: 79.18
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.79
CX Basic pKa: 0.98
CX LogP: 3.17
CX LogD: 3.17
Aromatic Rings: 3
Heavy Atoms: 27
QED Weighted: 0.42
Np Likeness Score: 0.14
References
1.Jayabharathi J, Manimekalai A, Padmavathy M. (2011) Synthesis, spectral, theoretical, and antimicrobial screening of some heterocyclic oximes, 20 (7):[10.1007/s00044-010-9427-x]
