Geometry & MOs

Info

ID:	67093
PubChem CID:	46505859
Reduced:	NOBr2S2H15C17 (1)
Stoich.:	ABC2D2E15F17 (1)
Weight, g/mol:	494.231791
ΔH_f, kcal/mol:	52.25
Dipole, Da:	0.75
IP(EA), eV:	-9.27(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,6E)-2,6-bis[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one

Drug info:

PubChemData

Smile

CCN1C/C(=C\C2=CC(=CS2)Br)/C(=O)/C(=C/C3=CC(=CS3)Br)/C1

DOS

IR

Vibrations