Geometry & MOs

Info

ID:	349423
PubChem CID:	127275210
Reduced:	O2N3C21H31 (1)
Stoich.:	A2B3C21D31 (1)
Weight, g/mol:	393.252861
ΔH_f, kcal/mol:	-63.33
Dipole, Da:	4.46
IP(EA), eV:	-9.16(0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-phenylazepan-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)N(C)CC(=O)NC1CC1)N2CCCC(CC2)C3=CC=CC=C3

DOS

IR

Vibrations