Geometry & MOs

Info

ID:	60973
PubChem CID:	26703791
Reduced:	SO3N5C24H27 (1)
Stoich.:	AB3C5D24E27 (1)
Weight, g/mol:	464.188212
ΔH_f, kcal/mol:	-11.08
Dipole, Da:	13.23
IP(EA), eV:	-9.02(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CN(N=N3)CC4=CC=CC=C4

DOS

IR

Vibrations