ID: ALA2269714

Max Phase: Preclinical

Molecular Formula: C12H8Cl3NO3

Molecular Weight: 320.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=C1OC(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1=O

Standard InChI:  InChI=1S/C12H8Cl3NO3/c1-5(2)10-11(17)16(12(18)19-10)9-7(14)3-6(13)4-8(9)15/h3-4H,1-2H3

Standard InChI Key:  GPPVZWCRYSAKRG-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: 320.56

Molecular Weight (Monoisotopic): 318.9570

AlogP: 4.42

#Rotatable Bonds: 1

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: 4.13

CX LogD: 4.13

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.40

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