Geometry & MOs

Info

ID:	185756
PubChem CID:	77344377
Reduced:	SN6O6C30H35 (1)
Stoich.:	AB6C6D30E35 (1)
Weight, g/mol:	468.191229
ΔH_f, kcal/mol:	-163.58
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.065595
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=N)N)CNC(=O)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)N(C3=CC4=CC=CC=C4C=C3)S(=O)[O-]

DOS

IR

Vibrations