ID: ALA1817803

Max Phase: Preclinical

Molecular Formula: C14H9F3O

Molecular Weight: 250.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccccc1/C=C/c1cc(F)c(F)c(F)c1

Standard InChI:  InChI=1S/C14H9F3O/c15-11-7-9(8-12(16)14(11)17)5-6-10-3-1-2-4-13(10)18/h1-8,18H/b6-5+

Standard InChI Key:  IHGXWHZLXQXSBI-AATRIKPKSA-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: 250.22

Molecular Weight (Monoisotopic): 250.0605

AlogP: 3.98

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.33

CX Basic pKa:

CX LogP: 4.44

CX LogD: 4.43

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -0.23

References

1. Albert S, Horbach R, Deising HB, Siewert B, Csuk R..  (2011)  Synthesis and antimicrobial activity of (E) stilbene derivatives.,  19  (17): [PMID:21803587] [10.1016/j.bmc.2011.07.015]

Source

Source(1):

• Scientific Literature