Geometry & MOs

Info

ID:	221324
PubChem CID:	85267667
Reduced:	ClSO4N5C15H18 (1)
Stoich.:	ABC4D5E15F18 (1)
Weight, g/mol:	399.08339
ΔH_f, kcal/mol:	-132.92
Dipole, Da:	2.8
IP(EA), eV:	-9.19(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-bromo-4,4,12b-trimethyl-12-oxo-2,3,6,6a-tetrahydro-1H-benzo[a]xanthene-12a-carbonitrile

Drug info:

PubChemData

Smile

CC(C(=O)NCCC1=CN=CN1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations