Geometry & MOs

Info

ID:	80684
PubChem CID:	49835876
Reduced:	FN2O2H13C16 (1)
Stoich.:	AB2C2D13E16 (1)
Weight, g/mol:	405.18009
ΔH_f, kcal/mol:	-45.19
Dipole, Da:	3.38
IP(EA), eV:	-8.73(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzhydrylpiperazin-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

COC(=O)CN1C2=CC=CC=C2C(=N1)C3=CC=C(C=C3)F

DOS

IR

Vibrations