Geometry & MOs

Info

ID:	174712
PubChem CID:	75806487
Reduced:	O3N4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	358.097386
ΔH_f, kcal/mol:	-45.71
Dipole, Da:	4.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.991089
Charge, e:	-1

Chem-info

IUPAC name:

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanimidate

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(C1=O)NC(=O)C(=O)NCC(C3=CC=CC=C3)[NH+](C)C

DOS

IR

Vibrations