Geometry & MOs

Info

ID:	132417
PubChem CID:	51360598
Reduced:	BrClON2H16C21 (1)
Stoich.:	ABCD2E16F21 (1)
Weight, g/mol:	443.24673
ΔH_f, kcal/mol:	52.72
Dipole, Da:	4.47
IP(EA), eV:	-8.83(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CC2=C(N=C3N2C=C(C=C3)Br)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations