Geometry & MOs

Info

ID:	299024
PubChem CID:	117667847
Reduced:	S2O4F6N8C35H38 (1)
Stoich.:	A2B4C6D8E35F38 (1)
Weight, g/mol:	362.05176
ΔH_f, kcal/mol:	-335.31
Dipole, Da:	9.7
IP(EA), eV:	-9.33(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-bromo-2,6-dimethylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

Drug info:

PubChemData

Smile

CCC[C@@H]1[C@@](CCCN1C(=O)C2=C(C=CC=N2)C(F)(F)F)(C(=O)N3CCC4=C(C3CC(C)(C)C(=O)NCC5=NNN=N5)SC=C4)OC6=CSC(=C6)C(F)(F)F

DOS

IR

Vibrations