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96421-80-6 | 1-Benzyl-3-carbamoylpyrazin-1-ium bromide
CAS No: 96421-80-6 Catalog No: AG01F07Q MDL No:
Product Description
Catalog Number:
AG01F07Q
Chemical Name:
1-Benzyl-3-carbamoylpyrazin-1-ium bromide
CAS Number:
96421-80-6
Molecular Formula:
C12H12BrN3O
Molecular Weight:
294.1472
IUPAC Name:
4-benzylpyrazin-4-ium-2-carboxamide;bromide
InChI:
InChI=1S/C12H11N3O.BrH/c13-12(16)11-9-15(7-6-14-11)8-10-4-2-1-3-5-10;/h1-7,9H,8H2,(H-,13,16);1H
InChI Key:
NFWYIJTYGRKVTG-UHFFFAOYSA-N
SMILES:
NC(=O)c1ncc[n+](c1)Cc1ccccc1.[Br-]
NSC Number:
127181
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.016g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.152g/mol
Monoisotopic Mass:
293.016g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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