Geometry & MOs

Info

ID:

376682

PubChem CID:

134222705

Reduced:

NO4C30H37 (1)

Stoich.:

AB4C30D37 (1)

Weight, g/mol:

471.181251

ΔHf, kcal/mol:

-150.87

Dipole, Da:

4.63

IP(EA), eV:

 -8.74(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations