Geometry & MOs

Info

ID:	164557
PubChem CID:	74415947
Reduced:	SO2N7C22H26 (1)
Stoich.:	AB2C7D22E26 (1)
Weight, g/mol:	402.241962
ΔH_f, kcal/mol:	58.99
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.041445
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[[3-(6-methoxynaphthalen-2-yl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyridine

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C(=O)C2=C(N3C=CSC3=N2)C[NH2+]CC4=CC=C(C=C4)N5C=NC=N5

DOS

IR

Vibrations