Geometry & MOs

Info

ID:	356701
PubChem CID:	127292182
Reduced:	O2N3C16H25 (1)
Stoich.:	A2B3C16D25 (1)
Weight, g/mol:	375.274659
ΔH_f, kcal/mol:	-118.32
Dipole, Da:	1.37
IP(EA), eV:	-9.59(0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-ethylpiperazin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1C(=O)NCCN1C(=O)NC2C3CC4CC(C3)CC2C4

DOS

IR

Vibrations