Geometry & MOs

Info

ID:	326369
PubChem CID:	126687408
Reduced:	NO3C23H29 (1)
Stoich.:	AB3C23D29 (1)
Weight, g/mol:	373.185335
ΔH_f, kcal/mol:	-99.24
Dipole, Da:	2.22
IP(EA), eV:	-8.91(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CN1CCC(=O)C2=CC=C(C=C2)O)CO)CCCC3=CC=CC=C3

DOS

IR

Vibrations