Geometry & MOs

Info

ID:	174918
PubChem CID:	75832471
Reduced:	FO2N3C20H27 (1)
Stoich.:	AB2C3D20E27 (1)
Weight, g/mol:	415.135448
ΔH_f, kcal/mol:	-83.3
Dipole, Da:	4.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769853
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]phenyl]benzamide

Drug info:

PubChemData

Smile

C1CCC(C1)(C#N)NC(=O)C[NH+](CC2CCCO2)CC3=CC(=CC=C3)F

DOS

IR

Vibrations