Geometry & MOs

Info

ID:	133433
PubChem CID:	51525569
Reduced:	FN2O2H14C18 (1)
Stoich.:	AB2C2D14E18 (1)
Weight, g/mol:	510.202896
ΔH_f, kcal/mol:	-6.98
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.187687
Charge, e:	-1

Chem-info

IUPAC name:

(5Z)-5-[[1-[2-[2-[(2S)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-4,6-dioxopyrimidin-2-olate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2=CC(=NN=C2[O-])C3=CC=C(C=C3)F

DOS

IR

Vibrations