Geometry & MOs

Info

ID:	40920
PubChem CID:	8144957
Reduced:	SO2N5C18H26 (1)
Stoich.:	AB2C5D18E26 (1)
Weight, g/mol:	375.172896
ΔH_f, kcal/mol:	-7.6
Dipole, Da:	5.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829478
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(N=N2)C3=C(C=CC(=C3)C)C

DOS

IR

Vibrations