Geometry & MOs

Info

ID:	442062
PubChem CID:	135248914
Reduced:	OF2N2C19H28 (1)
Stoich.:	AB2C2D19E28 (1)
Weight, g/mol:	317.235479
ΔH_f, kcal/mol:	-126.25
Dipole, Da:	2.5
IP(EA), eV:	-8.37(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3S,3aS,6S)-3-[(1S)-1-hydroxyethyl]-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=C(C(=C1N)F)OCC2(CCC/C=C\CC2)C)F)N

DOS

IR

Vibrations