Geometry & MOs

Info

ID:	440789
PubChem CID:	135231464
Reduced:	NSC6H13 (1)
Stoich.:	ABC6D13 (1)
Weight, g/mol:	441.12486
ΔH_f, kcal/mol:	-5.51
Dipole, Da:	1.69
IP(EA), eV:	-8.58(0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCC(=NCC)SC

DOS

IR

Vibrations