Geometry & MOs

Info

ID:	60491
PubChem CID:	26697089
Reduced:	SO2N4C23H27 (1)
Stoich.:	AB2C4D23E27 (1)
Weight, g/mol:	422.177647
ΔH_f, kcal/mol:	48.35
Dipole, Da:	7.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753416
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-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=CS3)CC4=CC=CC=C4

DOS

IR

Vibrations