Geometry & MOs

Info

ID:	436201
PubChem CID:	135194823
Reduced:	NOC25H29 (1)
Stoich.:	ABC25D29 (1)
Weight, g/mol:	313.06774
ΔH_f, kcal/mol:	5.8
Dipole, Da:	2.71
IP(EA), eV:	-8.83(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-2-acetyl-7-bromo-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one

Drug info:

PubChemData

Smile

C[C@@]12CCC(=O)[C@](C1=CCN(C2)CC3=CC=CC=C3)(C)CC4=CC=CC=C4

DOS

IR

Vibrations