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Home> Encyclopedia > Hot Product Listed M   > MOLPORT-001-759-345
959579-16-9 structure

MOLPORT-001-759-345

Iupac Name:2-[(1,3-dioxoinden-2-ylidene)methylamino]-5-methylbenzoic acid
CAS No.:959579-16-9
Molecular Weight:307.305
Molecular Formula:C18H13NO4 (isomer)
Names and Identifiers
Synonyms

2-{[(1,3-dioxo-2,3-dihydro-1h-inden-2-ylidene)methyl]amino}-5-methylbenzoic acid AKOS005109241 mfcd00245541 MS-7134 ST50951349 ZINC2561823 zx-at022541

Inchi
InChI=1S/C18H13NO4/c1-10-6-7-15(13(8-10)18(22)23)19-9-14-16(20)11-4-2-3-5-12(11)17(14)21/h2-9,19H,1H3,(H,22,23)
InChkey
PYJFXWYLUAFDQV-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=C(C=C1)NC=C2C(=O)C3=CC=CC=C3C2=O)C(=O)O
Computational chemical data
  • Molecular Weight:307.305g/mol
  • Molecular Formula:C18H13NO4
  • Compound Is Canonicalized:True
  • Exact Mass:307.084
  • Monoisotopic Mass:307.084
  • Complexity:527
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Heavy Atom Count:23
  • 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
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