Geometry & MOs

Info

ID:

398424

PubChem CID:

135033194

Reduced:

P4N7C19O21H23 (1)

Stoich.:

A4B7C19D21E23 (1)

Weight, g/mol:

425.094235

ΔHf, kcal/mol:

-844.14

Dipole, Da:

8.82

IP(EA), eV:

 -9.36(-2.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4aS,8aR)-1-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl] trifluoromethanesulfinate

Drug info:

PubChemData

Smile

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O

DOS

IR

Vibrations