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Home> Hot Product Listed M   > MOLPORT-007-900-277
83586-91-8 structure

MOLPORT-007-900-277

CAS No.:83586-91-8
Molecular Weight:454.47574
Molecular Formula:C14H11F3O (isomer)
Names and Identifiers
Synonyms

7-methoxy-3-(6-nitro-1h-benzimidazol-2-yl)-2h-chromen-2-one 7-methoxy-3-(6-nitro-1h-benzo[d]imidazol-2-yl)-2h-chromen-2-one AKOS002078040 F3165-0416 MCULE-9271698176 VU0511165-1 ZINC20615294

Inchi
InChI=1/C23H26N4O6/c1-11-17(25-8-7-12-3-5-13(28)6-4-12)20(30)16-14(10-33-22(24)31)23(32-2)21-15(26-21)9-27(23)18(16)19(11)29/h3-6,14-15,21,25-26,28H,7-10H2,1-2H3,(H2,24,31)/t14-,15+,21+,23-/m0/s1
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)NCCC5=CC=C(C=C5)O
Isomers Smiles
CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@H]2COC(=O)N)OC)N4)NCCC5=
CC=C(C=C5)O
Properties
Refractive Index
1.686
Computational chemical data
  • Molecular Weight:454.47574g/mol
  • Molecular Formula:C14H11F3O
  • XLogP3-AA:1.3
  • Exact Mass:454.185235
  • Monoisotopic Mass:454.185235
  • Complexity:953
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:153
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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