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STOCK7S-09947 structure
STOCK7S-09947 structure

STOCK7S-09947

Iupac Name:N,N-dimethyl-1-[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
CAS No.: 73857-20-2
Molecular Weight:330.403
Modify Date.: 2022-02-11 10:15
1. Names and Identifiers
1.1 Name
STOCK7S-09947
1.2 Synonyms

8-fluoro-4-hydroxy-n-(5-nitro-1,3-thiazol-2-yl)quinoline-3-carboxamide AKOS005754594 BG00663310 MCULE-9509570426 MOLPORT-009-652-494 MOLPORT-038-430-406 STL154833 ZINC49549851

1.3 CAS No.
73857-20-2
1.4 CID
62985
1.5 Molecular Formula
C11H16N2O5S (isomer)
1.6 Inchi
InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3
1.7 InChkey
DFJVUWAHTQPQCV-UHFFFAOYSA-N
1.8 Canonical Smiles
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]
1.9 Isomers Smiles
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]
2. Properties
3.1 Precise Quality
330.13600
3.1 PSA
137.75000
3.1 logP
2.79750
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 330.403g/mol
  • Molecular Formula: C11H16N2O5S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 330.13617637
  • Monoisotopic Mass: 330.13617637
  • Complexity: 387
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 126
  • Heavy Atom Count: 22
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 1
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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