Geometry & MOs

Info

ID:	88545
PubChem CID:	49955379
Reduced:	ClON4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	374.12062
ΔH_f, kcal/mol:	87.0
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.112872
Charge, e:	-1

Chem-info

IUPAC name:

N-[(4-ethylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;chloride

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)CNCCC3=CNC4=CC=CC=C43)N(C1=O)C.[Cl-]

DOS

IR

Vibrations