Geometry & MOs

Info

ID:	131413
PubChem CID:	51201728
Reduced:	O3N7C18H21 (1)
Stoich.:	A3B7C18D21 (1)
Weight, g/mol:	390.169191
ΔH_f, kcal/mol:	48.93
Dipole, Da:	9.44
IP(EA), eV:	-9.6(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC(=O)N(C)C(C)C2=CC=C(C=C2)N3C=NC=N3)C)[N+](=O)[O-]

DOS

IR

Vibrations