Geometry & MOs

Info

ID:

382401

PubChem CID:

134973534

Reduced:

O6C31H32 (2)

Stoich.:

A6B31C32 (2)

Weight, g/mol:

459.01736

ΔHf, kcal/mol:

-343.74

Dipole, Da:

7.15

IP(EA), eV:

 -9.0(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2S)-2-[benzenesulfonyl-[(3-bromothiophen-2-yl)methyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

CC1[C@@H](C(C([C@H](O1)C2=CC(=C(C(=C2O)C(=O)OC)O)[C@@H]3C(C([C@H](C(O3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations