Geometry & MOs

Info

ID:	167340
PubChem CID:	74811873
Reduced:	F2N2O3C19H27 (1)
Stoich.:	A2B2C3D19E27 (1)
Weight, g/mol:	424.193749
ΔH_f, kcal/mol:	-190.31
Dipole, Da:	7.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755112
Charge, e:	1

Chem-info

IUPAC name:

1-(2-fluorophenyl)-2-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

Drug info:

PubChemData

Smile

COC1CC[NH+](CC1)CC2(CCCN(C2=O)CC3=CC(=C(C=C3)F)F)O

DOS

IR

Vibrations