Geometry & MOs

Info

ID:	138380
PubChem CID:	52357830
Reduced:	FN2O2C20H30 (1)
Stoich.:	AB2C2D20E30 (1)
Weight, g/mol:	401.069026
ΔH_f, kcal/mol:	-117.99
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.915127
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[(1S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]phenyl]benzamide

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)C[NH+](C[C@@H]2CCCO2)CC3=CC(=CC=C3)F

DOS

IR

Vibrations