Geometry & MOs

Info

ID:	448846
PubChem CID:	135293994
Reduced:	INO2Cl3H9C10 (1)
Stoich.:	ABC2D3E9F10 (1)
Weight, g/mol:	501.285223
ΔH_f, kcal/mol:	-80.03
Dipole, Da:	3.26
IP(EA), eV:	-9.11(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[4-[[(2R)-1-[(5Z)-4-methylidene-3,9-dihydro-1,3,5,7-tetrazonin-8-yl]pyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)I)NC(=O)OCC(Cl)(Cl)Cl

DOS

IR

Vibrations