Geometry & MOs

Info

ID:	166181
PubChem CID:	74646643
Reduced:	N2O4C22H29 (1)
Stoich.:	A2B4C22D29 (1)
Weight, g/mol:	342.169191
ΔH_f, kcal/mol:	-100.01
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.864467
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]-3H-pyridazin-6-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CNC(=O)C[NH+]2CCCC2C3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations