Geometry & MOs

Info

ID:	51653
PubChem CID:	12014360
Reduced:	O3C16H18 (1)
Stoich.:	A3B16C18 (1)
Weight, g/mol:	334.156895
ΔH_f, kcal/mol:	-108.49
Dipole, Da:	5.2
IP(EA), eV:	-9.79(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)O

DOS

IR

Vibrations