Geometry & MOs

Info

ID:	165078
PubChem CID:	74496536
Reduced:	ClNSO2C19H27 (1)
Stoich.:	ABCD2E19F27 (1)
Weight, g/mol:	392.218546
ΔH_f, kcal/mol:	-74.71
Dipole, Da:	5.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755085
Charge, e:	1

Chem-info

IUPAC name:

methyl-[2-(oxan-2-yl)ethyl]-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)C1(CC[NH+](CC1)C2CCSC2)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations