Geometry & MOs

Info

ID:	62982
PubChem CID:	26737882
Reduced:	O3N4H24C25 (1)
Stoich.:	A3B4C24D25 (1)
Weight, g/mol:	414.169191
ΔH_f, kcal/mol:	6.79
Dipole, Da:	2.97
IP(EA), eV:	-8.69(-1.04)
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-(4-methylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N

DOS

IR

Vibrations