Geometry & MOs

Info

ID:	62995
PubChem CID:	26737925
Reduced:	S2O3N4H24C25 (1)
Stoich.:	A2B3C4D24E25 (1)
Weight, g/mol:	419.103669
ΔH_f, kcal/mol:	21.95
Dipole, Da:	2.0
IP(EA), eV:	-8.2(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(4-chlorobenzoyl)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]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)S4)C5=CC=C(C=C5)N(C)C

DOS

IR

Vibrations