ID: ALA2288045

Max Phase: Preclinical

Molecular Formula: C15H20ClNO2

Molecular Weight: 281.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1

Standard InChI:  InChI=1S/C15H20ClNO2/c1-12(2)15(13-7-5-4-6-8-13)17(9-10-19-3)14(18)11-16/h4-8H,9-11H2,1-3H3

Standard InChI Key:  FSCDZQUUJUQOGI-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: 281.78

Molecular Weight (Monoisotopic): 281.1183

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.54

References

1. OKAMOTO H, KATO S, KOBUTANI T, OGASAWARA M, KONNAI M, TAKEMATSU T.  (1991)  Herbicidally Active N-(1-Arylethenyl)-2-chloroacetamides Bearing an Alkyloxyalkyl Moiety.,  55  (11): [10.1271/bbb1961.55.2737]

Source

Source(1):

• Scientific Literature