Geometry & MOs

Info

ID:	133452
PubChem CID:	51529619
Reduced:	SN2C21H28 (1)
Stoich.:	AB2C21D28 (1)
Weight, g/mol:	527.14579
ΔH_f, kcal/mol:	16.91
Dipole, Da:	7.0
IP(EA), eV:	-8.35(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[(E)-[5-bromo-2-oxo-1-[[(1S,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]indol-3-ylidene]amino]-4-fluorobenzamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=C(C=C1)C(C)C)NC(=S)NC2=CC=C(C=C2)C(C)C

DOS

IR

Vibrations