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Home> Hot Product Listed Z   > Z644925386
96850-29-2 structure

Z644925386

CAS No.:96850-29-2
Molecular Weight:388.46
Molecular Formula:C17H25N5O2 (isomer)
Names and Identifiers
Synonyms

1-(2-{[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino}ethyl)azepan-2-one MCULE-4356261819 MOLPORT-019-662-543 ZINC65528590

Inchi
InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3/t13-,14+,16-,17+,18-,20-,21+,22+/m1/s1
InChkey
KNRAGAKNFNKKQF-FXSDCIRHSA-N
Canonical Smiles
CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(=O)C=CC5(C)C)O)O
Computational chemical data
  • Molecular Weight:388.46g/mol
  • Molecular Formula:C17H25N5O2
  • Compound Is Canonicalized:True
  • Exact Mass:388.189
  • Monoisotopic Mass:388.189
  • Complexity:829
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:93.1A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAA0aIECBgAAAACQAAAAGgAACAAADxSggAICCAAABgCI AqDSCAAAAAAgAAAICAEAAEgRFBYAIQACQAAFoAAPIYPK7PzPgAAAAAAAAADAAAYAADCAAYAABAAA AA==
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