Geometry & MOs

Info

ID:	226517
PubChem CID:	87457740
Reduced:	BrSO2F3N3H13C18 (1)
Stoich.:	ABC2D3E3F13G18 (1)
Weight, g/mol:	204.151415
ΔH_f, kcal/mol:	-161.79
Dipole, Da:	3.77
IP(EA), eV:	-9.74(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-cyclohexa-2,4-dien-1-yl-2,4,4-trimethylpent-2-enal

Drug info:

PubChemData

Smile

C1CC12C(=O)N(C(=O)N2CC3=CC(=NC=C3)Br)C4=CC=C(C=C4)SC(F)(F)F

DOS

IR

Vibrations