ID: ALA2287905

Max Phase: Preclinical

Molecular Formula: C14H13F3N2O3

Molecular Weight: 314.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1

Standard InChI:  InChI=1S/C14H13F3N2O3/c1-9-12(14(15,16)17)18-22-13(9)21-8-11(20)19(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

Standard InChI Key:  MRPGMRBTBMIDQQ-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: 314.26

Molecular Weight (Monoisotopic): 314.0878

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.57

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