ID: ALA3319675

Max Phase: Preclinical

Molecular Formula: C11H12ClNO4

Molecular Weight: 257.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C[N+](=O)[O-])c1cccc(Cl)c1

Standard InChI:  InChI=1S/C11H12ClNO4/c1-2-17-11(14)10(7-13(15)16)8-4-3-5-9(12)6-8/h3-6,10H,2,7H2,1H3

Standard InChI Key:  KGHRSTBAUMPRPV-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: 257.67

Molecular Weight (Monoisotopic): 257.0455

AlogP: 2.26

#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: 8.63

CX Basic pKa:

CX LogP: 2.53

CX LogD: 2.50

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.46

Np Likeness Score: -1.10

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