Geometry & MOs

Info

ID:

228812

PubChem CID:

87565856

Reduced:

N4O19C63H82 (1)

Stoich.:

A4B19C63D82 (1)

Weight, g/mol:

266.172939

ΔHf, kcal/mol:

-804.66

Dipole, Da:

8.98

IP(EA), eV:

 -9.62(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-hydroxybutanoate;2-(2-hydroxypropoxy)propan-1-ol

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)OCC(COC(=O)[C@H]([C@@H](C)CC)NC(=O)OCC1=CC=CC=C1)OC(=O)OC(COC(=O)[C@H]([C@@H](C)CC)NC(=O)OCC2=CC=CC=C2)COC(=O)[C@H]([C@@H](C)CC)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations