ID: ALA2272552

Max Phase: Preclinical

Molecular Formula: C14H9ClFNO

Molecular Weight: 261.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(C2=NOCc3ccccc32)cc1Cl

Standard InChI:  InChI=1S/C14H9ClFNO/c15-12-7-9(5-6-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2

Standard InChI Key:  BDXLDTLTAFWQKM-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: 261.68

Molecular Weight (Monoisotopic): 261.0357

AlogP: 3.76

#Rotatable Bonds: 1

Polar Surface Area: 21.59

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.20

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.04

References

1. KAI H, TOMIDA M, NAKAI T, HORITA Y, UEYAMA Y, MIZUTANI A.  (2002)  Synthesis and Herbicidal Activity of 1H-2, 3-Benzoxazine Derivatives,  27  (1): [10.1584/jpestics.27.53]

Source

Source(1):

• Scientific Literature