Geometry & MOs

Info

ID:	167255
PubChem CID:	74798865
Reduced:	FN3O3C26H31 (1)
Stoich.:	AB3C3D26E31 (1)
Weight, g/mol:	373.194974
ΔH_f, kcal/mol:	-95.93
Dipole, Da:	6.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.956607
Charge, e:	1

Chem-info

IUPAC name:

ethyl 3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)C2CCC[NH+](C2)CC3=CC(=C(C=C3OC)OC)OC)C4=CC=C(C=C4)F

DOS

IR

Vibrations