Geometry & MOs

Info

ID:

231454

PubChem CID:

87573767

Reduced:

O6N9C51H65 (1)

Stoich.:

A6B9C51D65 (1)

Weight, g/mol:

299.080299

ΔHf, kcal/mol:

-205.42

Dipole, Da:

5.31

IP(EA), eV:

 -7.9(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,2,2-trifluoroacetyl) (1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)[C@H]4CC[C@@H](N4C5=CC=C(C=C5)C(C)(C)C)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations