Geometry & MOs

Info

ID:	225803
PubChem CID:	87226296
Reduced:	SC5O5H8 (1)
Stoich.:	AB5C5D8 (1)
Weight, g/mol:	439.362571
ΔH_f, kcal/mol:	-194.69
Dipole, Da:	5.15
IP(EA), eV:	-11.22(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3R,3aR,5aS,6R,9aS,9bS)-6-(3,3-difluorobutyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine

Drug info:

PubChemData

Smile

C=CS(=O)(=O)CCOC(=O)O

DOS

IR

Vibrations