Geometry & MOs

Info

ID:	133266
PubChem CID:	51500660
Reduced:	OSN4C18H19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	397.229131
ΔH_f, kcal/mol:	61.99
Dipole, Da:	9.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847498
Charge, e:	1

Chem-info

IUPAC name:

N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C[C@@H]2C(=NC(=NC3=NC(=CC(=N3)C)C)S2)[O-])C

DOS

IR

Vibrations