Geometry & MOs

Info

ID:	50436
PubChem CID:	12012973
Reduced:	BrN2O3H15C18 (1)
Stoich.:	AB2C3D15E18 (1)
Weight, g/mol:	314.072513
ΔH_f, kcal/mol:	-54.78
Dipole, Da:	5.62
IP(EA), eV:	-8.69(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5-dimethoxy-13-thia-10,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),14-hexaen-11-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CCN3C2=NC4=C(C3=O)C=C(C=C4)Br)OC

DOS

IR

Vibrations