ID: ALA3319284

Max Phase: Preclinical

Molecular Formula: C9H9ClN2O3

Molecular Weight: 228.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)C(C[N+](=O)[O-])c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)8(9(11)13)5-12(14)15/h1-4,8H,5H2,(H2,11,13)

Standard InChI Key:  CSNTXEVBSHRBRQ-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: 228.63

Molecular Weight (Monoisotopic): 228.0302

AlogP: 1.19

#Rotatable Bonds: 4

Polar Surface Area: 86.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.42

CX Basic pKa:

CX LogP: 1.22

CX LogD: 1.18

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.62

Np Likeness Score: -1.02

References

1. Csuk R, Heller L, Siewert B, Gutnov A, Seidelmann O, Wendisch V..  (2014)  β-Nitro substituted carboxylic acids and their cytotoxicity.,  24  (16): [PMID:25001484] [10.1016/j.bmcl.2014.06.021]

Source

Source(1):

• Scientific Literature