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Home> Hot Product Listed Z   > ZINC20447610
91119-63-0 structure

ZINC20447610

Iupac Name:ethyl 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)ethylideneamino]oxyacetate
CAS No.:91119-63-0
Molecular Weight:320.345
Molecular Formula:C11H12N4S2 (isomer)
Names and Identifiers
Synonyms

(2s)-2-(2-formyl-1h-pyrrol-1-yl)propanoic acid KM5009

Inchi
InChI=1S/C16H20N2O5/c1-4-18-13-8-12(6-7-14(13)22-9-15(18)19)11(3)17-23-10-16(20)21-5-2/h6-8H,4-5,9-10H2,1-3H3/b17-11-
InChkey
REKCXGSRVFVGIW-BOPFTXTBSA-N
Canonical Smiles
CCN1C(=O)COC2=C1C=C(C=C2)C(=NOCC(=O)OCC)C
Computational chemical data
  • Molecular Weight:320.345g/mol
  • Molecular Formula:C11H12N4S2
  • Compound Is Canonicalized:True
  • Exact Mass:320.137
  • Monoisotopic Mass:320.137
  • Complexity:465
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:77.4A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAEAAAADAzhmAYyzoMQBACo AyXyWAKCCAAhIgAIiAB/bJgPJqLEsZ+HOCjkxhHa6AeQwIAOIAAAQAAAEABAAACAAAAgAAAAAAAA AA==
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