Geometry & MOs

Info

ID:	51647
PubChem CID:	12014352
Reduced:	NSBr2O6H19C27 (1)
Stoich.:	ABC2D6E19F27 (1)
Weight, g/mol:	334.156895
ΔH_f, kcal/mol:	-115.06
Dipole, Da:	3.82
IP(EA), eV:	-9.68(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3S,4S,6S)-3-(4-methylbenzoyl)-6-phenylbicyclo[2.2.1]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CN2C(=O)C=C(OC23C(=O)C=C(O3)C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br

DOS

IR

Vibrations