Geometry & MOs

Info

ID:	418930
PubChem CID:	135107145
Reduced:	O2N4C17H28 (1)
Stoich.:	A2B4C17D28 (1)
Weight, g/mol:	444.219512
ΔH_f, kcal/mol:	-79.11
Dipole, Da:	3.03
IP(EA), eV:	-9.13(0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4R)-N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-2-ethyl-7-(2-methylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

CC1=NC=CN1CCC(=O)N2CC[C@]3(CCCN([C@@H]3C2)C)CO

DOS

IR

Vibrations