Geometry & MOs

Info

ID:	326253
PubChem CID:	126687239
Reduced:	ClFON7C20H27 (1)
Stoich.:	ABCD7E20F27 (1)
Weight, g/mol:	383.226057
ΔH_f, kcal/mol:	-23.02
Dipole, Da:	6.48
IP(EA), eV:	-7.94(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,6aS)-5-[(4-fluoro-2-methylphenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

Drug info:

PubChemData

Smile

CN(C)C(=O)NC1CCCC(C1)NC2=C(CN/C(=C\3/C=NC4C3=CC(=CN4)Cl)/N2)F

DOS

IR

Vibrations