ID: ALA1361821
Chembl Id: CHEMBL1361821
PubChem CID: 5286552
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]
Standard InChI: InChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-
Standard InChI Key: AKHFFHDDAUYJKO-FPLPWBNLSA-N
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| 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 |
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| Molecular Weight: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 1.88 | #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: | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -0.85 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
