Geometry & MOs

Info

ID:	418412
PubChem CID:	135104586
Reduced:	N2S2O3C16H26 (1)
Stoich.:	A2B2C3D16E26 (1)
Weight, g/mol:	423.122833
ΔH_f, kcal/mol:	-117.54
Dipole, Da:	5.32
IP(EA), eV:	-8.72(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(S1)S(=O)(=O)N2CC[C@]3(CCCN([C@@H]3C2)C)CO

DOS

IR

Vibrations