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Home> Hot Product Listed T   > T6759755
1310462-01-1 structure

T6759755

Iupac Name:3-(3-hydroxypropyl)benzaldehyde
CAS No.:1310462-01-1
Molecular Weight:164.204
Molecular Formula:C21H20N2O4 (isomer)
Names and Identifiers
Synonyms

MCULE-8623705909 MOLPORT-009-095-576 n-(4-methyl-3-nitrophenyl)-2-{[5-(pyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide Z803280534 ZINC52911991

Inchi
InChI=1S/C10H12O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h1,3-4,7-8,11H,2,5-6H2
InChkey
HUHXDKJSGOWEIL-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)CCCO)C=O
Computational chemical data
  • Molecular Weight:164.204g/mol
  • Molecular Formula:C21H20N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:164.084
  • Monoisotopic Mass:164.084
  • Complexity:134
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:12
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwAIAAAgCI AihSgAACAAAkAAAIiAEAAMgIMDKAFRCAYQAkgAAIiYeIyOCOAAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
 
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