Geometry & MOs

Info

ID:	138027
PubChem CID:	52301429
Reduced:	ON2C8H12 (2)
Stoich.:	AB2C8D12 (2)
Weight, g/mol:	386.22438
ΔH_f, kcal/mol:	-89.95
Dipole, Da:	3.98
IP(EA), eV:	-8.51(0.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-ethyl-5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]-2-methyl-1H-pyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)NC2CCN(CC2)C)NC(=O)C

DOS

IR

Vibrations