Geometry & MOs

Info

ID:	140364
PubChem CID:	52687205
Reduced:	SN3O4C24H34 (1)
Stoich.:	AB3C4D24E34 (1)
Weight, g/mol:	443.144967
ΔH_f, kcal/mol:	-111.9
Dipole, Da:	3.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753253
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-5-oxo-5-(2,4,6-trimethylphenyl)pentanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)NCC3=CC=C(C=C3)OCC[NH+](C)C

DOS

IR

Vibrations