Geometry & MOs

Info

ID:

160990

PubChem CID:

57390450

Reduced:

NS3O11H29C32 (1)

Stoich.:

AB3C11D29E32 (1)

Weight, g/mol:

510.228535

ΔHf, kcal/mol:

-299.46

Dipole, Da:

5.39

IP(EA), eV:

 -8.7(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[4-[3-(1-adamantyl)-4-[2-(methylamino)ethylcarbamoyloxy]phenyl]phenyl]prop-2-enoic acid;hydrochloride

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NS(=O)(=O)C6=CC=C(S6)S(=O)(=O)C7=CC=CC=C7

DOS

IR

Vibrations