Geometry & MOs

Info

ID:	138028
PubChem CID:	52301430
Reduced:	FO2N3C22H29 (1)
Stoich.:	AB2C3D22E29 (1)
Weight, g/mol:	385.216555
ΔH_f, kcal/mol:	-94.85
Dipole, Da:	2.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.130683
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C(NC(=C1C(=O)C)C)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

DOS

IR

Vibrations