Geometry & MOs

Info

ID:	435273
PubChem CID:	135187431
Reduced:	ClON3C15H20 (1)
Stoich.:	ABC3D15E20 (1)
Weight, g/mol:	296.163711
ΔH_f, kcal/mol:	-8.88
Dipole, Da:	4.79
IP(EA), eV:	-8.55(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

CC1(CC1)NC(=O)C2=CC(=C(C=C2)N3CCNCC3)Cl

DOS

IR

Vibrations