Geometry & MOs

Info

ID:	307823
PubChem CID:	125309625
Reduced:	BrN3O4H12C13 (1)
Stoich.:	AB3C4D12E13 (1)
Weight, g/mol:	526.205497
ΔH_f, kcal/mol:	-113.37
Dipole, Da:	6.45
IP(EA), eV:	-9.6(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3aR,3bS,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)Br)C(=O)N[C@H]2C=NC(=O)NC2=O

DOS

IR

Vibrations