Geometry & MOs

Info

ID:	308301
PubChem CID:	125326044
Reduced:	ClN5O8C15H16 (1)
Stoich.:	AB5C8D15E16 (1)
Weight, g/mol:	320.118573
ΔH_f, kcal/mol:	-249.9
Dipole, Da:	3.61
IP(EA), eV:	-10.28(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[5-(3-fluorophenyl)-3H-pyrazol-4-yl]-1-(4-methylphenyl)tetrazole

Drug info:

PubChemData

Smile

CC(=O)OC[C@]1([C@@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)Cl)OC(=O)C)OC(=O)C)N=[N+]=[N-]

DOS

IR

Vibrations