ID: ALA2287948

Max Phase: Preclinical

Molecular Formula: C12H10F3N3O2S

Molecular Weight: 317.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)COc1nnc(C(F)(F)F)s1)c1ccccc1

Standard InChI:  InChI=1S/C12H10F3N3O2S/c1-18(8-5-3-2-4-6-8)9(19)7-20-11-17-16-10(21-11)12(13,14)15/h2-6H,7H2,1H3

Standard InChI Key:  AZUWNNSKCBVWGK-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: 317.29

Molecular Weight (Monoisotopic): 317.0446

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.61

CX Basic pKa:

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -2.03

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