Geometry & MOs

Info

ID:

376685

PubChem CID:

134222708

Reduced:

ClNO5C26H28 (1)

Stoich.:

ABC5D26E28 (1)

Weight, g/mol:

453.215138

ΔHf, kcal/mol:

-165.89

Dipole, Da:

3.63

IP(EA), eV:

 -8.95(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations