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Home> Hot Product Listed A   > AKOS005928481
8061-53-8 structure

AKOS005928481

CAS No.:8061-53-8
Molecular Weight:266.08796
Molecular Formula:C12H16N2O (isomer)
Names and Identifiers
Synonyms

3-{4-[(4-chlorophenyl)sulfanyl]butanamido}propanoic acid MCULE-3295423711 MOLPORT-011-224-783 Z85914554 ZINC37411785

Inchi
InChI=1S/C6H8ClN7O.ClH/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;/h(H4,8,9,13)(H4,10,11,14,15);1H
Canonical Smiles
C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 8061-53-8 EC: AKOS005928481 ·ECHA C&L Inventory for CAS: CAS: 8061-53-8 EC: AKOS005928481
Computational chemical data
  • Molecular Weight:266.08796g/mol
  • Molecular Formula:C12H16N2O
  • Exact Mass:265.024563
  • Monoisotopic Mass:265.024563
  • Complexity:279
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:159
  • Heavy Atom Count:16
  • 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
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