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86544-60-7 | 2H-Azepine, 3,4,5,6-tetrahydro-, 1-oxide
CAS No: 86544-60-7 Catalog No: AG004V42 MDL No:
Product Description
Catalog Number:
AG004V42
Chemical Name:
2H-Azepine, 3,4,5,6-tetrahydro-, 1-oxide
CAS Number:
86544-60-7
Molecular Formula:
C6H11NO
Molecular Weight:
113.1576
IUPAC Name:
1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium
InChI:
InChI=1S/C6H11NO/c8-7-5-3-1-2-4-6-7/h5H,1-4,6H2
InChI Key:
IVQAWSIUPSEIAC-UHFFFAOYSA-N
SMILES:
[O-][N+]1=CCCCCC1
Properties
Complexity:
98.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
113.084g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.16g/mol
Monoisotopic Mass:
113.084g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
28.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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