Geometry & MOs

Info

ID:	194509
PubChem CID:	78546583
Reduced:	SO2N4C19H31 (1)
Stoich.:	AB2C4D19E31 (1)
Weight, g/mol:	396.125612
ΔH_f, kcal/mol:	-58.81
Dipole, Da:	7.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867862
Charge, e:	0

Chem-info

IUPAC name:

(3,3-dimethyl-2-oxobutyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

Drug info:

PubChemData

Smile

CCC(C1=NN=C(O1)SCC(=O)NC23CC4CC(C2)CC(C4)C3)[NH+](C)C

DOS

IR

Vibrations