Geometry & MOs

Info

ID:	138379
PubChem CID:	52357752
Reduced:	ClOSN6C16H20 (1)
Stoich.:	ABCD6E16F20 (1)
Weight, g/mol:	349.229131
ΔH_f, kcal/mol:	103.35
Dipole, Da:	7.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814351
Charge, e:	1

Chem-info

IUPAC name:

(3-fluorophenyl)methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=NC(=NO1)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)[C@@H](C)[NH+](C)C

DOS

IR

Vibrations