Geometry & MOs

Info

ID:	165249
PubChem CID:	74521509
Reduced:	SN2O4C16H19 (1)
Stoich.:	AB2C4D16E19 (1)
Weight, g/mol:	494.184858
ΔH_f, kcal/mol:	-122.88
Dipole, Da:	9.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831833
Charge, e:	0

Chem-info

IUPAC name:

N-(6-amino-1-benzyl-2,4-dioxo-1,3-diazinan-5-yl)-N-ethyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC(=N2)NC(=O)C3C4CCC(C3C(=O)[O-])O4

DOS

IR

Vibrations