ID: ALA3319668

Max Phase: Preclinical

Molecular Formula: C11H13NO4

Molecular Weight: 223.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C[N+](=O)[O-])c1ccccc1

Standard InChI:  InChI=1S/C11H13NO4/c1-2-16-11(13)10(8-12(14)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

Standard InChI Key:  HPSXSPNCILFZKH-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: 223.23

Molecular Weight (Monoisotopic): 223.0845

AlogP: 1.61

#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: 8.70

CX Basic pKa:

CX LogP: 1.92

CX LogD: 1.90

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.43

Np Likeness Score: -0.76

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