Geometry & MOs

Info

ID:	62999
PubChem CID:	26737929
Reduced:	O3N4C26H28 (1)
Stoich.:	A3B4C26D28 (1)
Weight, g/mol:	338.13789
ΔH_f, kcal/mol:	-8.96
Dipole, Da:	6.78
IP(EA), eV:	-8.61(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-N-methylprop-2-enamide

Drug info:

PubChemData

Smile

CCCN1C(=CC(=C1C)C(=O)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N)C

DOS

IR

Vibrations