Geometry & MOs

Info

ID:	224926
PubChem CID:	85730901
Reduced:	NPO5H36C41 (1)
Stoich.:	ABC5D36E41 (1)
Weight, g/mol:	370.174436
ΔH_f, kcal/mol:	-193.49
Dipole, Da:	5.02
IP(EA), eV:	-7.96(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-5-pentyl-1,3-dioxane

Drug info:

PubChemData

Smile

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)NC(CCCOP(=O)(O)O)CC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5

DOS

IR

Vibrations