Geometry & MOs

Info

ID:	224021
PubChem CID:	85337086
Reduced:	N3O3C29H29 (1)
Stoich.:	A3B3C29D29 (1)
Weight, g/mol:	467.281778
ΔH_f, kcal/mol:	-28.03
Dipole, Da:	5.28
IP(EA), eV:	-8.44(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate

Drug info:

PubChemData

Smile

CC(C(CCOC1=CC2=C(CC3=CC=CC=C32)C=C1)N4C=C(N=C4)C(=O)N)OCC5=CC=CC=C5

DOS

IR

Vibrations