Geometry & MOs

Info

ID:	63003
PubChem CID:	26737945
Reduced:	SO2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	450.11619
ΔH_f, kcal/mol:	59.53
Dipole, Da:	2.99
IP(EA), eV:	-8.68(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

Drug info:

PubChemData

Smile

CC1=CSC(=N1)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N

DOS

IR

Vibrations