ID: ALA1372505

Max Phase: Preclinical

Molecular Formula: C18H14N2O4

Molecular Weight: 322.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21

Standard InChI:  InChI=1S/C18H14N2O4/c1-2-23-20-14-9-5-4-8-13(14)19(22)17(18(20)21)16-11-12-7-3-6-10-15(12)24-16/h3-11H,2H2,1H3

Standard InChI Key:  GUIOSJXUEOMOBS-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: 322.32

Molecular Weight (Monoisotopic): 322.0954

AlogP: 2.50

#Rotatable Bonds: 3

Polar Surface Area: 71.31

Molecular Species: ACID

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.83

CX Basic pKa:

CX LogP: -0.12

CX LogD: 1.90

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -0.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays