Geometry & MOs

Info

ID:	320311
PubChem CID:	126659491
Reduced:	ISC3N3H4 (1)
Stoich.:	ABC3D3E4 (1)
Weight, g/mol:	459.186815
ΔH_f, kcal/mol:	55.62
Dipole, Da:	2.3
IP(EA), eV:	-8.57(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1(=C(N=C(S1)N)I)N

DOS

IR

Vibrations