ID: ALA3273871

Max Phase: Preclinical

Molecular Formula: C9H6N2O5

Molecular Weight: 222.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc2c([N+](=O)[O-])cccc2c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C9H6N2O5/c1-5-8(11(14)15)6-3-2-4-7(10(12)13)9(6)16-5/h2-4H,1H3

Standard InChI Key:  JYUWGJZYTXVFAC-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: 222.16

Molecular Weight (Monoisotopic): 222.0277

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 99.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: -0.77

References

1. Powers LJ..  (1976)  Chemistry and antibacterial activity of nitrobenzofurans.,  19  (1): [PMID:812994] [10.1021/jm00223a013]

Source

Source(1):

• Scientific Literature