ID: ALA2269709

Max Phase: Preclinical

Molecular Formula: C13H12FNO3

Molecular Weight: 249.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/C(C)=C1/OC(=O)N(c2ccc(F)cc2)C1=O

Standard InChI:  InChI=1S/C13H12FNO3/c1-3-8(2)11-12(16)15(13(17)18-11)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3/b11-8+

Standard InChI Key:  MGYUYDMVDKXKKR-DHZHZOJOSA-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: 249.24

Molecular Weight (Monoisotopic): 249.0801

AlogP: 2.99

#Rotatable Bonds: 2

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.64

References

1. HIRAI K, YANO T, MATSUKAWA T, UGAI S, NAGATO S, HORI M.  (1999)  Synthesis and Herbicidal Activity of New Oxazolidinedione Derivatives,  24  (2): [10.1584/jpestics.24.156]

Source

Source(1):

• Scientific Literature