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87463-42-1 | 1(2H)-Isoquinolinone, 3,4,4a,7,8,8a-hexahydro-, trans-
CAS No: 87463-42-1 Catalog No: AG004K5M MDL No:
Product Description
Catalog Number:
AG004K5M
Chemical Name:
1(2H)-Isoquinolinone, 3,4,4a,7,8,8a-hexahydro-, trans-
CAS Number:
87463-42-1
Molecular Formula:
C9H13NO
Molecular Weight:
151.2056
IUPAC Name:
(4aR,8aR)-3,4,4a,7,8,8a-hexahydro-2H-isoquinolin-1-one
InChI:
InChI=1S/C9H13NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1,3,7-8H,2,4-6H2,(H,10,11)/t7-,8+/m0/s1
InChI Key:
WOMUCJATFZQAIL-JGVFFNPUSA-N
SMILES:
O=C1NCC[C@H]2[C@H]1CCC=C2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
151.1g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
151.209g/mol
Monoisotopic Mass:
151.1g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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