Geometry & MOs

Info

ID:	333943
PubChem CID:	127252495
Reduced:	NO2C16H23 (1)
Stoich.:	AB2C16D23 (1)
Weight, g/mol:	231.173548
ΔH_f, kcal/mol:	-79.38
Dipole, Da:	3.3
IP(EA), eV:	-8.46(0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-methyl-4-(pyrimidin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2C3(CCNCC3)CCO2

DOS

IR

Vibrations