Geometry & MOs

Info

ID:	63004
PubChem CID:	26737947
Reduced:	FSO3N4H19C23 (1)
Stoich.:	ABC3D4E19F23 (1)
Weight, g/mol:	403.13322
ΔH_f, kcal/mol:	-33.36
Dipole, Da:	5.76
IP(EA), eV:	-8.53(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-2-(2-fluorobenzoyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C\4/C(=O)N(C(=S)N4)C5=CC=CC=C5F

DOS

IR

Vibrations