Geometry & MOs

Info

ID:	185744
PubChem CID:	77342748
Reduced:	ON5C9H17 (1)
Stoich.:	AB5C9D17 (1)
Weight, g/mol:	528.232345
ΔH_f, kcal/mol:	-5.25
Dipole, Da:	3.83
IP(EA), eV:	-8.75(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dibutyl-2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid

Drug info:

PubChemData

Smile

CCC(=O)C(C(C)C)NC1=NNC(=N1)N

DOS

IR

Vibrations