Geometry & MOs

Info

ID:	166316
PubChem CID:	74669290
Reduced:	N2O3C20H29 (1)
Stoich.:	A2B3C20D29 (1)
Weight, g/mol:	345.192666
ΔH_f, kcal/mol:	-48.49
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.064154
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[NH+](C)C(CNCC1=C(C=CC(=C1)OC)OC)C2=CC=C(C=C2)OC

DOS

IR

Vibrations