Geometry & MOs

Info

ID:	219575
PubChem CID:	85149284
Reduced:	NS2O3C26H30 (1)
Stoich.:	AB2C3D26E30 (1)
Weight, g/mol:	583.315855
ΔH_f, kcal/mol:	-35.38
Dipole, Da:	1.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.208668
Charge, e:	0

Chem-info

IUPAC name:

6-amino-1-[4-[1-amino-4-(4-benzhydryloxypiperidin-1-yl)-2-oxopentyl]phenyl]-3-methyl-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

C[N+]1(CCC(C1)OC(=O)C(CC2=CC=CS2)(CC3=CC=CS3)O)CC=CC4=CC=CC=C4

DOS

IR

Vibrations