Geometry & MOs

Info

ID:

298513

PubChem CID:

117650474

Reduced:

N7O12C55H85 (1)

Stoich.:

A7B12C55D85 (1)

Weight, g/mol:

452.036386

ΔHf, kcal/mol:

-617.32

Dipole, Da:

7.55

IP(EA), eV:

 -8.88(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-(2-methylprop-2-enoylsulfanyl)-3-(trifluoromethyl)phenyl] 4-prop-2-enoylsulfanylbenzoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@H](CC(C)C)[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O)NC(=O)C[C@H]([C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)CC(C)C)O

DOS

IR

Vibrations