Geometry & MOs

Info

ID:

132564

PubChem CID:

51379669

Reduced:

NO3C28H44 (1)

Stoich.:

AB3C28D44 (1)

Weight, g/mol:

565.203528

ΔHf, kcal/mol:

-131.94

Dipole, Da:

3.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.020112

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(4R,4aS)-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=C(C=CO2)CC[C@@H]3C(=C)CC[C@H]4[C@@]3(CCC[C@]4(C)C(=O)OC)C

DOS

IR

Vibrations