Geometry & MOs

Info

ID:	83626
PubChem CID:	49859221
Reduced:	BrNO3H20C21 (1)
Stoich.:	ABC3D20E21 (1)
Weight, g/mol:	190.135765
ΔH_f, kcal/mol:	-62.37
Dipole, Da:	2.96
IP(EA), eV:	-9.22(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,5R)-5-ethenyl-5-methyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one

Drug info:

PubChemData

Smile

CC1=C[C@H](O[C@]2(C1)C3=C(C=CC=C3Br)NC2=O)COCC4=CC=CC=C4

DOS

IR

Vibrations