Geometry & MOs

Info

ID:	167301
PubChem CID:	74806397
Reduced:	SN3O3C23H26 (1)
Stoich.:	AB3C3D23E26 (1)
Weight, g/mol:	462.250515
ΔH_f, kcal/mol:	-9.76
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774267
Charge, e:	1

Chem-info

IUPAC name:

N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-yl]methyl]-2-phenylacetamide

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2C[NH+]1CC(=O)NCCCOC3=CN=CC=C3)C4=CSC=C4

DOS

IR

Vibrations