Geometry & MOs

Info

ID:	60500
PubChem CID:	26697100
Reduced:	ON2C12H13 (2)
Stoich.:	AB2C12D13 (2)
Weight, g/mol:	421.203979
ΔH_f, kcal/mol:	23.22
Dipole, Da:	3.88
IP(EA), eV:	-8.84(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCCN1CCNC(=O)/C=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations