SID121282848

ID: ALA3183797

Cas Number: 501650-69-7

PubChem CID: 3937499

Max Phase: Preclinical

Molecular Formula: C7H4FN3O3

Molecular Weight: 197.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(F)c2c(O)[nH]nc12

Standard InChI:  InChI=1S/C7H4FN3O3/c8-3-1-2-4(11(13)14)6-5(3)7(12)10-9-6/h1-2H,(H2,9,10,12)

Standard InChI Key:  OFIAUUASJYEPBK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.9991   -2.7132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    3.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    3.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 11  1  0
  3  7  1  0
  4  7  2  0
  5  6  1  0
  5  8  2  0
  6 11  1  0
  7 10  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
M  CHG  2   3  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA3183797

   4-Fluoro-3-hydroxy-7-nitro 1H-indazole

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

Calculated Properties

Molecular Weight: 197.12

Molecular Weight (Monoisotopic): 197.0237

AlogP: 1.32

#Rotatable Bonds: 1

Polar Surface Area: 92.05

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.08

CX Basic pKa: ┄

CX LogP: 1.01

CX LogD: -0.04

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.53

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays