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52390-26-8 | (4AS,8aR)-2-benzoyloctahydroisoquinolin-6(2H)-one
CAS No: 52390-26-8 Catalog No: AG003BUK MDL No:
Product Description
Catalog Number:
AG003BUK
Chemical Name:
(4AS,8aR)-2-benzoyloctahydroisoquinolin-6(2H)-one
CAS Number:
52390-26-8
Molecular Formula:
C16H19NO2
Molecular Weight:
257.3276
IUPAC Name:
(4aS,8aR)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
InChI:
InChI=1S/C16H19NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-/m0/s1
InChI Key:
OSZFDJVZOKTWRW-KBPBESRZSA-N
SMILES:
O=C1CC[C@@H]2[C@H](C1)CCN(C2)C(=O)c1ccccc1
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
257.142g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.333g/mol
Monoisotopic Mass:
257.142g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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