Geometry & MOs

Info

ID:	167220
PubChem CID:	74794827
Reduced:	F2O2N3C23H30 (1)
Stoich.:	A2B2C3D23E30 (1)
Weight, g/mol:	416.20124
ΔH_f, kcal/mol:	-98.83
Dipole, Da:	1.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.201033
Charge, e:	0

Chem-info

IUPAC name:

N-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyridin-3-yl]-3-phenylprop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C[NH+]2CCCC(C2)C3C(CNN3)C4=C(C=C(C=C4)F)F

DOS

IR

Vibrations