Geometry & MOs

Info

ID:	165471
PubChem CID:	74553631
Reduced:	O2N4C24H35 (1)
Stoich.:	A2B4C24D35 (1)
Weight, g/mol:	408.23254
ΔH_f, kcal/mol:	-5.96
Dipole, Da:	2.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752913
Charge, e:	0

Chem-info

IUPAC name:

[5-(2-fluorophenyl)-1-methyl-4-[[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methyl]pyrrolidin-2-yl]methanol

Drug info:

PubChemData

Smile

C1CCC(CC1)C[NH+]2CCN(CC2CCO)CC3=CC=C(C=C3)OC4=NC=CC=N4

DOS

IR

Vibrations