Geometry & MOs

Info

ID:	164821
PubChem CID:	74458243
Reduced:	N2O3C23H29 (1)
Stoich.:	A2B3C23D29 (1)
Weight, g/mol:	398.207981
ΔH_f, kcal/mol:	-61.85
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772964
Charge, e:	1

Chem-info

IUPAC name:

[1-(4-methoxyphenyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2CCC[NH+]2CC(=O)N3CCCC4=C3C=CC(=C4)OC

DOS

IR

Vibrations