Geometry & MOs

Info

ID:

176006

PubChem CID:

75981407

Reduced:

SN2O5C21H33 (1)

Stoich.:

AB2C5D21E33 (1)

Weight, g/mol:

424.203193

ΔHf, kcal/mol:

-182.0

Dipole, Da:

7.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754059

Charge, e:

 0

Chem-info

IUPAC name:

(1-ethylpiperidin-3-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

Drug info:

PubChemData

Smile

CC[NH+]1CCCC(C1)OC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCCCC3

DOS

IR

Vibrations