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52346-14-2 | (4AS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6(2H)-one
CAS No: 52346-14-2 Catalog No: AG003BUL MDL No:MFCD06797067
Product Description
Catalog Number:
AG003BUL
Chemical Name:
(4AS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6(2H)-one
CAS Number:
52346-14-2
Molecular Formula:
C16H17NO2
Molecular Weight:
255.3117
MDL Number:
MFCD06797067
IUPAC Name:
(4aS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6-one
InChI:
InChI=1S/C16H17NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/t13-,14-/m0/s1
InChI Key:
KIGUODXTRRRCCD-KBPBESRZSA-N
SMILES:
O=C1C=C[C@@H]2[C@H](C1)CCN(C2)C(=O)c1ccccc1
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
255.126g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.317g/mol
Monoisotopic Mass:
255.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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