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Home> Hot Product Listed D   > DRJLYHCEQLOIOP-UHFFFAOYSA-N
420846-72-6 structure

DRJLYHCEQLOIOP-UHFFFAOYSA-N

Iupac Name:3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CAS No.:420846-72-6
Molecular Weight:280.283
Molecular Formula:C19H11CLF4N4O5S (isomer)
Names and Identifiers
Synonyms

1-(4-cyano-3-fluorobenzyl)-5-(hydroxymethyl) imidazole 1-(4-cyano-3-fluorobenzyl)-5-(hydroxymethyl)imidazole 1-(4-cyano-3-fluorobenzyl)-5-(hydroxymethyl)-imidazole 222978-10-1 SCHEMBL6433915

Inchi
InChI=1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(17-18-15)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChkey
LOEQJTGFMWZFBM-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC=CC(=C3)C(=O)O
Isomers Smiles
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=CC=C3)C(=O)O
Computational chemical data
  • Molecular Weight:280.283g/mol
  • Molecular Formula:C19H11CLF4N4O5S
  • Compound Is Canonicalized:True
  • Exact Mass:280.085
  • Monoisotopic Mass:280.085
  • Complexity:460
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:78.8A^2
  • Heavy Atom Count:21
  • 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: AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAYCAAADAiBmAAwCIBiAgCo AyHyGACSAAAkAAAaiAEwDNgIJrKAlRGAcQBkyAEImYeYyOCOgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
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