Geometry & MOs

Info

ID:	186862
PubChem CID:	77497635
Reduced:	SO3N6C18H26 (1)
Stoich.:	AB3C6D18E26 (1)
Weight, g/mol:	497.184812
ΔH_f, kcal/mol:	-6.26
Dipole, Da:	1.92
IP(EA), eV:	-8.71(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]butyl]-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CCCCNC1=C(C(=CC(=C1)CC2NNNN2)S(=O)(=O)N)OC3=CC=CC=C3

DOS

IR

Vibrations