Geometry & MOs

Info

ID:	165065
PubChem CID:	74492674
Reduced:	N3O4C23H31 (1)
Stoich.:	A3B4C23D31 (1)
Weight, g/mol:	463.270916
ΔH_f, kcal/mol:	-118.89
Dipole, Da:	2.62
IP(EA), eV:	-9.03(0.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-4-ium-2-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=NN(C2=C1CN(CC2)CC3=COC4CCCCC4C3=O)CC5CC5

DOS

IR

Vibrations