ID: ALA1977599
Chembl Id: CHEMBL1977599
PubChem CID: 5466798
Max Phase: Preclinical
Molecular Formula: C13H11NO4
Molecular Weight: 245.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(/C=C2\N=C(C)OC2=O)cc1
Standard InChI: InChI=1S/C13H11NO4/c1-8-14-11(13(16)18-8)7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,1-2H3/b11-7-
Standard InChI Key: SRDWYXCKJXMLMX-XFFZJAGNSA-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: 245.23 | Molecular Weight (Monoisotopic): 245.0688 | AlogP: 1.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.58 |
| 1. PubChem BioAssay data set, |
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