Geometry & MOs

Info

ID:	146672
PubChem CID:	53728939
Reduced:	SN3O8C18H20 (1)
Stoich.:	AB3C8D18E20 (1)
Weight, g/mol:	371.183147
ΔH_f, kcal/mol:	-259.8
Dipole, Da:	6.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809591
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyridin-3-ylcyclohexyl]ethanethioamide

Drug info:

PubChemData

Smile

CC(=O)OCC1=C(N2[C@@H](C(C2=O)(NC(=O)C[N+]3=CCC(=O)C=C3)OC)SC1)C(=O)O

DOS

IR

Vibrations