Geometry & MOs

Info

ID:

133999

PubChem CID:

51624871

Reduced:

O2F3N4C22H29 (1)

Stoich.:

A2B3C4D22E29 (1)

Weight, g/mol:

404.197904

ΔHf, kcal/mol:

-157.67

Dipole, Da:

13.04

IP(EA), eV:

 -8.06(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

3-[(2S,5aS,8aR)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydro-1H-pyrrolo[3,2-e][1,4]diazepine-1,6-diium-2-yl]-N-prop-2-ynylpropanamide

Drug info:

PubChemData

Smile

C[NH+]1[C@@H]2CC[NH+]([C@@H]2C(=O)NC[C@@H]1CCC(=O)NCC#C)CC3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations