ID: ALA1865925

Max Phase: Preclinical

Molecular Formula: C7H4Cl3NO3

Molecular Weight: 256.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COc1nc(Cl)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)

Standard InChI Key:  REEQLXCGVXDJSQ-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 256.47

Molecular Weight (Monoisotopic): 254.9257

AlogP: 2.51

#Rotatable Bonds: 3

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.28

CX Basic pKa:

CX LogP: 2.70

CX LogD: -0.82

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.84

Np Likeness Score: -0.92

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Qasem JR..  (2007)  Chemical control of Prosopis farcta (Banks and Sol.) Macbride in the Jordan Valley,  26  (4): [10.1016/j.cropro.2006.04.025]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays