Geometry & MOs

Info

ID:	41537
PubChem CID:	8146180
Reduced:	O2S2N4C19H27 (1)
Stoich.:	A2B2C4D19E27 (1)
Weight, g/mol:	350.165071
ΔH_f, kcal/mol:	-38.54
Dipole, Da:	14.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758758
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)SC(=N2)NC3=C(C=C(C=C3)C)C

DOS

IR

Vibrations