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Home> Hot Product Listed K   > ksc-6-143
947674-94-4 structure

ksc-6-143

Iupac Name:N-(2-aminoethyl)morpholine-4-carboxamide;oxalic acid
CAS No.:947674-94-4
Molecular Weight:263.25
Molecular Formula:C18H16F3N5O2 (isomer)
Names and Identifiers
Synonyms

1133720-26-9 5-methyl-2-n-phenylisothiazol-3(2h)-one 5-methyl-2-phenylisothiazol-3-one bdbm50247586 CHEMBL489895 cid_44564011 KUC105338N

Inchi
InChI=1S/C7H15N3O2.C2H2O4/c8-1-2-9-7(11)10-3-5-12-6-4-10;3-1(4)2(5)6/h1-6,8H2,(H,9,11);(H,3,4)(H,5,6)
InChkey
FMVSRINQKOORMK-UHFFFAOYSA-N
Canonical Smiles
C1COCCN1C(=O)NCCN.C(=O)(C(=O)O)O
Computational chemical data
  • Molecular Weight:263.25g/mol
  • Molecular Formula:C18H16F3N5O2
  • Compound Is Canonicalized:True
  • Exact Mass:263.112
  • Monoisotopic Mass:263.112
  • Complexity:217
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:142A^2
  • Heavy Atom Count:18
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAAAADhgAYBCAPABgAI AACQGAIAAAAAAAAAAIBIAACDQAAAAAATAAAIFgKRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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