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ID: ALA2272521
Max Phase: Preclinical
Molecular Formula: C17H12F6N2
Molecular Weight: 358.28
Molecule Type: Small molecule
Associated Items:
ID: ALA2272521
Max Phase: Preclinical
Molecular Formula: C17H12F6N2
Molecular Weight: 358.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1ccc2c(c1)CN1CN2Cc2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C17H12F6N2/c18-16(19,20)12-1-3-14-10(5-12)7-25-9-24(14)8-11-6-13(17(21,22)23)2-4-15(11)25/h1-6H,7-9H2
Standard InChI Key: MCBSQMTZOWTKBB-UHFFFAOYSA-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: 358.28 | Molecular Weight (Monoisotopic): 358.0905 | AlogP: 5.02 | #Rotatable Bonds: 0 |
Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 5.36 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.49 |
1. Thirunarayanan G. (2012) Antimicrobial and insect antifeedant activities of some Trogers bases, [10.1016/j.arabjc.2012.10.025] |
Source(1):