Geometry & MOs

Info

ID:	173621
PubChem CID:	75663858
Reduced:	ON5C18H22 (1)
Stoich.:	AB5C18D22 (1)
Weight, g/mol:	323.17461
ΔH_f, kcal/mol:	77.8
Dipole, Da:	4.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762509
Charge, e:	0

Chem-info

IUPAC name:

7-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,3,3a,4,7-hexahydrotetrazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CC([NH+]3C(N2)NNN3)C4=CC=CC=C4OC

DOS

IR

Vibrations