Geometry & MOs

Info

ID:	165086
PubChem CID:	74499030
Reduced:	ClN3O5C25H37 (1)
Stoich.:	AB3C5D25E37 (1)
Weight, g/mol:	316.189926
ΔH_f, kcal/mol:	-183.97
Dipole, Da:	7.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.154549
Charge, e:	0

Chem-info

IUPAC name:

4-ethyl-1-(5-phenylpyrazolidine-3-carbonyl)-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CCOC(=O)N1CCC(CC1)NC(=O)C2CC23CC[NH+](CC3)CC4=C(C(=C(C=C4)OC)OC)Cl

DOS

IR

Vibrations