Geometry & MOs

Info

ID:	51648
PubChem CID:	12014353
Reduced:	O3C22H22 (1)
Stoich.:	A3B22C22 (1)
Weight, g/mol:	258.125594
ΔH_f, kcal/mol:	-83.62
Dipole, Da:	7.41
IP(EA), eV:	-9.46(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)[C@H]2[C@H]3C[C@H]([C@@H]2C(=O)O)[C@H](C3)C4=CC=CC=C4

DOS

IR

Vibrations