Geometry & MOs

Info

ID:	226597
PubChem CID:	87544323
Reduced:	FNO2C11H12 (1)
Stoich.:	ABC2D11E12 (1)
Weight, g/mol:	471.219178
ΔH_f, kcal/mol:	-110.67
Dipole, Da:	3.69
IP(EA), eV:	-8.77(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methylbenzenesulfonic acid;3,4,7-trimethyl-N-[(3R)-1-methylpiperidin-3-yl]-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)F)N)/C=C(\C)/C(=O)O

DOS

IR

Vibrations