Geometry & MOs

Info

ID:	414198
PubChem CID:	135087154
Reduced:	FNH9C10 (1)
Stoich.:	ABC9D10 (1)
Weight, g/mol:	230.105528
ΔH_f, kcal/mol:	-9.74
Dipole, Da:	2.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.143317
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(3,5-dimethylpyrazol-1-yl)-3-(furan-2-yl)-2-methylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2C=[NH+]1)F

DOS

IR

Vibrations