ID: ALA1817797

Max Phase: Preclinical

Molecular Formula: C14H9F3O

Molecular Weight: 250.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cccc(/C=C/c2cc(F)c(F)c(F)c2)c1

Standard InChI:  InChI=1S/C14H9F3O/c15-12-7-10(8-13(16)14(12)17)5-4-9-2-1-3-11(18)6-9/h1-8,18H/b5-4+

Standard InChI Key:  SRMOICNJCZAOBC-SNAWJCMRSA-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: 8.92

CX Basic pKa:

CX LogP: 4.44

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -0.16

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