Geometry & MOs

Info

ID:	162801
PubChem CID:	57570940
Reduced:	NO2C11H12 (2)
Stoich.:	AB2C11D12 (2)
Weight, g/mol:	441.211984
ΔH_f, kcal/mol:	-87.75
Dipole, Da:	3.25
IP(EA), eV:	-8.56(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-[2,6-bis(hydroxymethyl)pyridin-4-yl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one

Drug info:

PubChemData

Smile

COC1[C@@H]2CC(=C)CN2C(=O)C3=CC(=C(C=C3N1)OCC4=CC=CC=C4)OC

DOS

IR

Vibrations