ID: ALA2272831

Max Phase: Preclinical

Molecular Formula: C14H11ClFN3O3

Molecular Weight: 323.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOc1cc(-n2nc(C)c([N+](=O)[O-])c2C)c(F)cc1Cl

Standard InChI:  InChI=1S/C14H11ClFN3O3/c1-4-5-22-13-7-12(11(16)6-10(13)15)18-9(3)14(19(20)21)8(2)17-18/h1,6-7H,5H2,2-3H3

Standard InChI Key:  ICQKSILUWVAZSW-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: 323.71

Molecular Weight (Monoisotopic): 323.0473

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 70.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.87

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -2.33

References

1. KOHNO H, OGINO C, IIDA T, TAKASUKA S, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of Pyrazoles,  20  (2): [10.1584/jpestics.20.137]

Source

Source(1):

• Scientific Literature