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86544-67-4 | Isoxazolo[2,3-a]azepine, octahydro-2-phenyl-, cis-
CAS No: 86544-67-4 Catalog No: AG004PQM MDL No:
Product Description
Catalog Number:
AG004PQM
Chemical Name:
Isoxazolo[2,3-a]azepine, octahydro-2-phenyl-, cis-
CAS Number:
86544-67-4
Molecular Formula:
C14H19NO
Molecular Weight:
217.3068
IUPAC Name:
(2S,3aR)-2-phenyl-2,3,3a,4,5,6,7,8-octahydro-[1,2]oxazolo[2,3-a]azepine
InChI:
InChI=1S/C14H19NO/c1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-15(13)16-14/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14+/m1/s1
InChI Key:
QGCXLNCCIRBLMH-KGLIPLIRSA-N
SMILES:
C1CCN2[C@H](CC1)C[C@H](O2)c1ccccc1
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
217.147g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.312g/mol
Monoisotopic Mass:
217.147g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
12.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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