Geometry & MOs

Info

ID:	173433
PubChem CID:	75637062
Reduced:	ON5C7H16 (1)
Stoich.:	AB5C7D16 (1)
Weight, g/mol:	327.068701
ΔH_f, kcal/mol:	-20.57
Dipole, Da:	6.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755400
Charge, e:	0

Chem-info

IUPAC name:

7-(2-chlorophenyl)-5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CN(C)C1NC(=[N+](C)C)NC(=O)N1

DOS

IR

Vibrations