ID: ALA2269719

Max Phase: Preclinical

Molecular Formula: C12H10ClNO3

Molecular Weight: 251.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=C1OC(=O)N(c2cccc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C12H10ClNO3/c1-7(2)10-11(15)14(12(16)17-10)9-5-3-4-8(13)6-9/h3-6H,1-2H3

Standard InChI Key:  IIKTVYYDQGBAND-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: 251.67

Molecular Weight (Monoisotopic): 251.0349

AlogP: 3.12

#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: 2.92

CX LogD: 2.92

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: -0.95

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