Geometry & MOs

Info

ID:	49611
PubChem CID:	11533358
Reduced:	NS2O8C22H27 (1)
Stoich.:	AB2C8D22E27 (1)
Weight, g/mol:	497.29776
ΔH_f, kcal/mol:	-186.91
Dipole, Da:	4.56
IP(EA), eV:	-8.5(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)/C=C/S(=O)NS(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

DOS

IR

Vibrations