ID: ALA2269704

Max Phase: Preclinical

Molecular Formula: C12H9ClFNO4

Molecular Weight: 285.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=C1OC(=O)N(c2cc(O)c(Cl)cc2F)C1=O

Standard InChI:  InChI=1S/C12H9ClFNO4/c1-5(2)10-11(17)15(12(18)19-10)8-4-9(16)6(13)3-7(8)14/h3-4,16H,1-2H3

Standard InChI Key:  SFYRUKSKTPDKPR-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: 285.66

Molecular Weight (Monoisotopic): 285.0204

AlogP: 2.96

#Rotatable Bonds: 1

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.28

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.40

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -0.39

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