ID: ALA3319288

Max Phase: Preclinical

Molecular Formula: C10H10ClNO4

Molecular Weight: 243.65

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H10ClNO4/c1-16-10(13)9(6-12(14)15)7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3

Standard InChI Key:  NZSHMNCRWSHWIY-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: 243.65

Molecular Weight (Monoisotopic): 243.0298

AlogP: 1.87

#Rotatable Bonds: 4

Polar Surface Area: 69.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.46

Np Likeness Score: -0.81

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