Geometry & MOs

Info

ID:	400126
PubChem CID:	135045773
Reduced:	BrO2C13H15 (1)
Stoich.:	AB2C13D15 (1)
Weight, g/mol:	236.17763
ΔH_f, kcal/mol:	-54.4
Dipole, Da:	4.55
IP(EA), eV:	-8.27(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6R,7R,7aR)-7-(hydroxymethyl)-3a-methyl-3-methylidene-6-propan-2-yl-1,2,5,6,7,7a-hexahydroinden-4-one

Drug info:

PubChemData

Smile

CC1(CCC=C1Br)C2=C(C=CC(=C2)OC)O

DOS

IR

Vibrations