ID: ALA2287189
Chembl Id: CHEMBL2287189
Cas Number: 25333-13-5
PubChem CID: 85445
Max Phase: Preclinical
Molecular Formula: C10H11ClO3
Molecular Weight: 214.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1
Standard InChI Key: WNTGYJSOUMFZEP-ZETCQYMHSA-N
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| Natural Product: Yes | 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: 214.65 | Molecular Weight (Monoisotopic): 214.0397 | AlogP: 2.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: -0.41 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.84 | Np Likeness Score: -1.12 |
| 1. MABUCHI T, MIURA Y, OHTSUKA T. (2002) Herbicidal Activity and Characteristics of Pyraflufen-ethyl for Controlling Broad-leaved Weeds in Cereals, 27 (1): [10.1584/jpestics.27.39] |
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