ID: ALA2287933

Max Phase: Preclinical

Molecular Formula: C14H12F3N3O5

Molecular Weight: 359.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C14H12F3N3O5/c1-8-12(14(15,16)17)18-25-13(8)24-7-11(21)19(2)9-4-3-5-10(6-9)20(22)23/h3-6H,7H2,1-2H3

Standard InChI Key:  XNIBFPUVFRGWGS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 359.26

Molecular Weight (Monoisotopic): 359.0729

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 98.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.61

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.88

References

1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A.  (1998)  Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives,  23  (3): [10.1584/jpestics.23.255]

Source

Source(1):

• Scientific Literature