Geometry & MOs

Info

ID:	62979
PubChem CID:	26737879
Reduced:	O3N4H22C24 (1)
Stoich.:	A3B4C22D24 (1)
Weight, g/mol:	430.164105
ΔH_f, kcal/mol:	8.83
Dipole, Da:	2.44
IP(EA), eV:	-8.76(-1.15)
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-(3-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N

DOS

IR

Vibrations