Geometry & MOs

Info

ID:	63000
PubChem CID:	26737930
Reduced:	O3N4C18H18 (1)
Stoich.:	A3B4C18D18 (1)
Weight, g/mol:	457.175004
ΔH_f, kcal/mol:	-10.85
Dipole, Da:	3.68
IP(EA), eV:	-8.68(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CNC(=O)/C(=C/C1=CN(N=C1C2=CC3=C(C=C2)OCCCO3)C)/C#N

DOS

IR

Vibrations