Geometry & MOs

Info

ID:	174718
PubChem CID:	75806493
Reduced:	NSO3C19H24 (1)
Stoich.:	ABC3D19E24 (1)
Weight, g/mol:	420.113036
ΔH_f, kcal/mol:	-81.61
Dipole, Da:	5.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764597
Charge, e:	-1

Chem-info

IUPAC name:

2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]ethanimidate

Drug info:

PubChemData

Smile

C1C(C(CS1(=O)=O)O)[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations