Geometry & MOs

Info

ID:	47112
PubChem CID:	10529697
Reduced:	OF3H16C25 (1)
Stoich.:	AB3C16D25 (1)
Weight, g/mol:	510.222683
ΔH_f, kcal/mol:	-62.51
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.233094
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C=CC(O3)(C4=CC=C(C=C4)C(F)(F)F)[C]5[CH][CH][CH][CH]5

DOS

IR

Vibrations