ID: ALA1700660

Max Phase: Preclinical

Molecular Formula: C13H12N2O3

Molecular Weight: 244.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C13H12N2O3/c14-12-7-6-11(8-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2

Standard InChI Key:  JGVXQZRIRQLMHA-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: 244.25

Molecular Weight (Monoisotopic): 244.0848

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 78.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.29

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays