Geometry & MOs

Info

ID:

449944

PubChem CID:

135302744

Reduced:

S2N9O10C64H89 (1)

Stoich.:

A2B9C10D64E89 (1)

Weight, g/mol:

494.124668

ΔHf, kcal/mol:

-394.59

Dipole, Da:

3.63

IP(EA), eV:

 -8.32(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] prop-2-enoate

Drug info:

PubChemData

Smile

CCN(C1=CC=CC(=C1)C)C(=O)CN2C3=C(C=C2C(=O)NC4CCC(CC4)C(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)N[C@@H](C(=O)N5CC[C@@H](C5)C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)C(C)(C)C)SC=C3

DOS

IR

Vibrations