Geometry & MOs

Info

ID:	393626
PubChem CID:	135021308
Reduced:	ON2C15H21 (1)
Stoich.:	AB2C15D21 (1)
Weight, g/mol:	527.274384
ΔH_f, kcal/mol:	-4.99
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759932
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[[2-[2-(3,4-dihydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H]1[N][C@@H](C(=O)N1C)CC2=CC=CC=C2

DOS

IR

Vibrations