Geometry & MOs

Info

ID:	41362
PubChem CID:	8145726
Reduced:	FN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	412.169488
ΔH_f, kcal/mol:	-69.54
Dipole, Da:	5.39
IP(EA), eV:	-8.12(0.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

10-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)CN2CCN(CC2)C3=CC=C(C=C3)F)CC=C

DOS

IR

Vibrations