ID: ALA2269708

Max Phase: Preclinical

Molecular Formula: C15H16ClNO3

Molecular Weight: 293.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC/C(C)=C1/OC(=O)N(c2ccc(Cl)cc2)C1=O

Standard InChI:  InChI=1S/C15H16ClNO3/c1-3-4-5-10(2)13-14(18)17(15(19)20-13)12-8-6-11(16)7-9-12/h6-9H,3-5H2,1-2H3/b13-10+

Standard InChI Key:  KQJXFTDVPGZIDH-JLHYYAGUSA-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: 293.75

Molecular Weight (Monoisotopic): 293.0819

AlogP: 4.29

#Rotatable Bonds: 4

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: 4.25

CX LogD: 4.25

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.50

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