ID: ALA3319674

Max Phase: Preclinical

Molecular Formula: C12H15NO5

Molecular Weight: 253.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H15NO5/c1-3-18-12(14)11(8-13(15)16)9-4-6-10(17-2)7-5-9/h4-7,11H,3,8H2,1-2H3

Standard InChI Key:  WSUJAAITYDGONJ-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: 253.25

Molecular Weight (Monoisotopic): 253.0950

AlogP: 1.62

#Rotatable Bonds: 6

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.77

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.75

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.44

Np Likeness Score: -0.67

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