Geometry & MOs

Info

ID:	168643
PubChem CID:	74998014
Reduced:	ON6C34H53 (1)
Stoich.:	AB6C34D53 (1)
Weight, g/mol:	560.42026
ΔH_f, kcal/mol:	35.14
Dipole, Da:	3.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771995
Charge, e:	0

Chem-info

IUPAC name:

1-[[1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-[3-[4-(2-methyltetrazolidin-5-yl)phenyl]propyl]piperidin-4-ol

Drug info:

PubChemData

Smile

C[NH+]1NC(NN1)C2=CC=C(C=C2)CCCC3(CCN(CC3)CC4CN(CC4C5=CC=CC=C5)CC6CCCCC6)O

DOS

IR

Vibrations