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Home> Hot Product Listed C   > CHEMBL1682337
22105-17-5 structure

CHEMBL1682337

Iupac Name:3,5,7-trihydroxy-2-methylchromen-4-one
CAS No.:22105-17-5
Molecular Weight:208.169
Molecular Formula:C16H19CLN4O2 (isomer)
Names and Identifiers
Synonyms

3-(1-(1h-indazol-5-yl)-1h-1,2,3-triazol-4-yl)propan-1-ol 3-[1-(1h-indazol-5-yl)-1h-1,2,3-triazol-4-yl]propan-1-ol bdbm50337306 SCHEMBL3670230

Inchi
InChI=1S/C10H8O5/c1-4-9(13)10(14)8-6(12)2-5(11)3-7(8)15-4/h2-3,11-13H,1H3
InChkey
YRZPCHSDBFUIKX-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C(=O)C2=C(C=C(C=C2O1)O)O)O
Computational chemical data
  • Molecular Weight:208.169g/mol
  • Molecular Formula:C16H19CLN4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:208.037
  • Monoisotopic Mass:208.037
  • Complexity:322
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87A^2
  • Heavy Atom Count:15
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyBoAABgCI AqBSAAICCAAkIAAAiAFGCMgMJzaGNRqCeWCl4BUIuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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