Geometry & MOs

Info

ID:

376687

PubChem CID:

134222710

Reduced:

NO6C26H33 (1)

Stoich.:

AB6C26D33 (1)

Weight, g/mol:

439.235873

ΔHf, kcal/mol:

-250.19

Dipole, Da:

3.91

IP(EA), eV:

 -8.84(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4S)-4,5-dihydroxy-6-[2-[(1R,3S,4S)-4-hydroxy-1,3-dimethylcyclohexyl]ethyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one

Drug info:

PubChemData

Smile

CC(C)[C@@H]1CC[C@](O1)(C)CCC2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=C(C=C4)O)O)OC)O

DOS

IR

Vibrations