Geometry & MOs

Info

ID:	449105
PubChem CID:	135296016
Reduced:	SN2O6H20C21 (1)
Stoich.:	AB2C6D20E21 (1)
Weight, g/mol:	431.167
ΔH_f, kcal/mol:	-121.92
Dipole, Da:	5.85
IP(EA), eV:	-8.2(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=C(C=C3)OCC=O)OC)OC

DOS

IR

Vibrations