Geometry & MOs

Info

ID:	137944
PubChem CID:	52289088
Reduced:	FSN2O3C21H28 (1)
Stoich.:	ABC2D3E21F28 (1)
Weight, g/mol:	404.168225
ΔH_f, kcal/mol:	-130.61
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.135316
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-fluorophenyl)methyl]-1-[(5-oxo-6,7,8,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)F)S(=O)(=O)NC[C@@H](C2=CC=CC=C2OC)[NH+]3CCCCC3

DOS

IR

Vibrations