Geometry & MOs

Info

ID:	443561
PubChem CID:	135259320
Reduced:	F2O2N7H17C18 (1)
Stoich.:	A2B2C7D17E18 (1)
Weight, g/mol:	229.18305
ΔH_f, kcal/mol:	-105.18
Dipole, Da:	1.21
IP(EA), eV:	-9.0(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=NC=NC5=C4C=NN5)CCC(CC3)(F)F

DOS

IR

Vibrations