Geometry & MOs

Info

ID:	154452
PubChem CID:	56313893
Reduced:	OF2N4C23H24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	385.216555
ΔH_f, kcal/mol:	-61.35
Dipole, Da:	5.84
IP(EA), eV:	-8.8(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC2=CC(=CC(=C2N=C1C)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F)F

DOS

IR

Vibrations