Geometry & MOs

Info

ID:	371154
PubChem CID:	127342679
Reduced:	O2N3C23H35 (1)
Stoich.:	A2B3C23D35 (1)
Weight, g/mol:	249.184112
ΔH_f, kcal/mol:	-96.2
Dipole, Da:	3.73
IP(EA), eV:	-8.93(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-oxo-3-(4-pyrrolidin-1-ylazepan-1-yl)propanenitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=O)NCC(=O)N2CCCC(CC2)N3CCCC3

DOS

IR

Vibrations