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Home> Hot Product Listed Z   > ZINC48387542
1214900-69-2 structure

ZINC48387542

Iupac Name:6-bromo-N-(oxan-4-yl)-1H-indazol-3-amine
CAS No.:1214900-69-2
Molecular Weight:296.168
Molecular Formula:C30H30N4O2 (isomer)
Names and Identifiers
Synonyms

AKOS025414449 ethyl 3-(4-chloro-1h-pyrrole-2-amido)benzoate MCULE-9345874721 MOLPORT-028-755-730 Z109494162

Inchi
InChI=1S/C12H14BrN3O/c13-8-1-2-10-11(7-8)15-16-12(10)14-9-3-5-17-6-4-9/h1-2,7,9H,3-6H2,(H2,14,15,16)
InChkey
JDCLLHCVKBKIRJ-UHFFFAOYSA-N
Canonical Smiles
C1COCCC1NC2=NNC3=C2C=CC(=C3)Br
Computational chemical data
  • Molecular Weight:296.168g/mol
  • Molecular Formula:C30H30N4O2
  • Compound Is Canonicalized:True
  • Exact Mass:295.032
  • Monoisotopic Mass:295.032
  • Complexity:260
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.9A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • 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: AAADccBzIAAAEAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgBYAAABrCjhngYx8PLjBACi AyZiYACSBAIhAgQduaA4ZLiIIKLA2dGGpAh2mALIyheQgAAOAgAAAAECAAAEAAAAAgQAAAAAAAAA AA==
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