ID: ALA3319671

Max Phase: Preclinical

Molecular Formula: C12H14ClNO4

Molecular Weight: 271.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H14ClNO4/c1-3-18-11(15)12(2,8-14(16)17)9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3

Standard InChI Key:  KUQPWAIJAUVNDM-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: 271.70

Molecular Weight (Monoisotopic): 271.0611

AlogP: 2.44

#Rotatable Bonds: 5

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: 8.85

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -0.94

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