ID: ALA2269705

Max Phase: Preclinical

Molecular Formula: C15H14ClNO3

Molecular Weight: 291.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OC(=C2CCCCC2)C(=O)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H14ClNO3/c16-11-6-8-12(9-7-11)17-14(18)13(20-15(17)19)10-4-2-1-3-5-10/h6-9H,1-5H2

Standard InChI Key:  JYUUQGYGAIESRC-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: 291.73

Molecular Weight (Monoisotopic): 291.0662

AlogP: 4.04

#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: 3.79

CX LogD: 3.79

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.61

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