Geometry & MOs

Info

ID:

307779

PubChem CID:

125309117

Reduced:

O9C26H44 (1)

Stoich.:

A9B26C44 (1)

Weight, g/mol:

412.156912

ΔHf, kcal/mol:

-462.63

Dipole, Da:

7.56

IP(EA), eV:

 -10.07(0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-tert-butyl-5H-1,3-thiazol-2-ylidene)acetamide

Drug info:

PubChemData

Smile

C[C@@H]([C@H]1[C@H](C[C@H]2CO[C@H]([C@H]([C@H]2O1)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)O)[C@H](C)O

DOS

IR

Vibrations