SID16952893

ID: ALA1391340

Chembl Id: CHEMBL1391340

Cas Number: 90793-96-7

PubChem CID: 3686662

Max Phase: Preclinical

Molecular Formula: C10H10Cl3NO

Molecular Weight: 266.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)CCl)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C10H10Cl3NO/c1-6(14-10(15)5-11)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)

Standard InChI Key:  IGSLPFRVZBFLCQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1391340

   2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide

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

Calculated Properties

Molecular Weight: 266.56

Molecular Weight (Monoisotopic): 264.9828

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.53

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays