Geometry & MOs

Info

ID:	285060
PubChem CID:	104094303
Reduced:	BrNO2C12H12 (1)
Stoich.:	ABC2D12E12 (1)
Weight, g/mol:	225.104817
ΔH_f, kcal/mol:	-10.34
Dipole, Da:	5.25
IP(EA), eV:	-9.63(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-2-(5-pent-4-ynylsulfanyltetrazol-1-yl)ethanamine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)C2=NOC(=C2)CCCO

DOS

IR

Vibrations