Geometry & MOs

Info

ID:	60501
PubChem CID:	26697101
Reduced:	FO2N4C24H26 (1)
Stoich.:	AB2C4D24E26 (1)
Weight, g/mol:	420.196154
ΔH_f, kcal/mol:	-11.37
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.105749
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1COCC[NH+]1CCNC(=O)/C=C/C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4

DOS

IR

Vibrations