Geometry & MOs

Info

ID:	62980
PubChem CID:	26737880
Reduced:	N2O2H11C12 (2)
Stoich.:	A2B2C11D12 (2)
Weight, g/mol:	404.148455
ΔH_f, kcal/mol:	-24.52
Dipole, Da:	3.91
IP(EA), eV:	-8.72(-1.07)
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-(furan-2-ylmethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)NC4=CC(=CC=C4)OC

DOS

IR

Vibrations