Geometry & MOs

Info

ID:	322097
PubChem CID:	126668589
Reduced:	NS2O6F8H23C27 (1)
Stoich.:	AB2C6D8E23F27 (1)
Weight, g/mol:	384.077137
ΔH_f, kcal/mol:	-545.6
Dipole, Da:	7.3
IP(EA), eV:	-9.73(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5E)-5-[5-(1-tert-butylsulfonyl-3-chloropyrrol-2-yl)-3-methoxypyrrol-2-ylidene]-1,2-dihydrotetrazole

Drug info:

PubChemData

Smile

CC1(C=CC(=CC1N2CCS(=O)(=O)CC2)C(F)(F)F)[C@@H]3CCOC4=C3C=CC(=C4)S(=O)(=O)OC5=C(C(=C(C(=C5F)F)F)F)F

DOS

IR

Vibrations