ID: ALA2269706

Max Phase: Preclinical

Molecular Formula: C14H14ClNO3

Molecular Weight: 279.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CC)=C1OC(=O)N(c2ccc(Cl)cc2)C1=O

Standard InChI:  InChI=1S/C14H14ClNO3/c1-3-9(4-2)12-13(17)16(14(18)19-12)11-7-5-10(15)6-8-11/h5-8H,3-4H2,1-2H3

Standard InChI Key:  NWSRILXJFMVBBP-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: 279.72

Molecular Weight (Monoisotopic): 279.0662

AlogP: 3.90

#Rotatable Bonds: 3

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: 3.81

CX LogD: 3.81

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.70

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