Geometry & MOs

Info

ID:	41596
PubChem CID:	8146420
Reduced:	ClSO3N4C18H24 (1)
Stoich.:	ABC3D4E18F24 (1)
Weight, g/mol:	410.117939
ΔH_f, kcal/mol:	-65.97
Dipole, Da:	9.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.172089
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-1-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCC[NH+](C1)CN2C(=S)N=C(N2)C3=C(C=CC(=C3)Cl)OC

DOS

IR

Vibrations