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112176-06-4 | [1,3]Dioxepino[5,6-d]isoxazole, 3-(9-anthracenyl)-3a,4,8,8a-tetrahydro-
CAS No: 112176-06-4 Catalog No: AG007U2W MDL No:
Product Description
Catalog Number:
AG007U2W
Chemical Name:
[1,3]Dioxepino[5,6-d]isoxazole, 3-(9-anthracenyl)-3a,4,8,8a-tetrahydro-
CAS Number:
112176-06-4
Molecular Formula:
C20H17NO3
Molecular Weight:
319.3539
IUPAC Name:
3-anthracen-9-yl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole
InChI:
InChI=1S/C20H17NO3/c1-3-7-15-13(5-1)9-14-6-2-4-8-16(14)19(15)20-17-10-22-12-23-11-18(17)24-21-20/h1-9,17-18H,10-12H2
InChI Key:
ANRIRPBZGQPSKH-UHFFFAOYSA-N
SMILES:
C1OCC2C(CO1)ON=C2c1c2ccccc2cc2c1cccc2
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.121g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.36g/mol
Monoisotopic Mass:
319.121g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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