Geometry & MOs

Info

ID:

194009

PubChem CID:

78468280

Reduced:

SN3O3C20H26 (1)

Stoich.:

AB3C3D20E26 (1)

Weight, g/mol:

381.194008

ΔHf, kcal/mol:

-53.15

Dipole, Da:

2.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766875

Charge, e:

 0

Chem-info

IUPAC name:

[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate

Drug info:

PubChemData

Smile

CC[NH+]1CCC2=C(C1)SC3=C2C(=O)NC(N3)C4=CC(=C(C=C4)OCC)OC

DOS

IR

Vibrations