Geometry & MOs

Info

ID:

127813

PubChem CID:

51016886

Reduced:

N3O5C19H23 (1)

Stoich.:

A3B5C19D23 (1)

Weight, g/mol:

682.365173

ΔHf, kcal/mol:

-161.67

Dipole, Da:

8.74

IP(EA), eV:

 -9.21(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,2S,4S,7S,8S)-7-(methoxymethyl)-11-(4-methylphenyl)sulfonyl-2-(10-oxodecyl)-2-(phenylmethoxymethyl)-6,11-diazatricyclo[5.4.0.04,8]undecane-6-carboxylate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@@H]2[C@@H]3[C@@H]([C@](O2)(CN3C)CO)OCC4=CC=CC=C4

DOS

IR

Vibrations