Geometry & MOs

Info

ID:	53209
PubChem CID:	14709779
Reduced:	O4H18C19 (1)
Stoich.:	A4B18C19 (1)
Weight, g/mol:	224.123486
ΔH_f, kcal/mol:	-98.1
Dipole, Da:	2.64
IP(EA), eV:	-8.66(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,4R)-7,7-dimethyl-1-(prop-2-ynylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C2=CC=CC=C2C(=C1)C(C=C)C=C)OC(=O)C

DOS

IR

Vibrations