Geometry & MOs

Info

ID:	415527
PubChem CID:	135088523
Reduced:	O2N3C19H23 (1)
Stoich.:	A2B3C19D23 (1)
Weight, g/mol:	395.131998
ΔH_f, kcal/mol:	-35.6
Dipole, Da:	3.18
IP(EA), eV:	-9.36(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2,4-bis(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CO[C@@H]1CCC[C@]12CCCN(C2)C(=O)C3=NC4=CC=CC=C4N=C3

DOS

IR

Vibrations