Geometry & MOs

Info

ID:

181844

PubChem CID:

76802480

Reduced:

SN6O11C38H46 (1)

Stoich.:

AB6C11D38E46 (1)

Weight, g/mol:

469.268905

ΔHf, kcal/mol:

-379.03

Dipole, Da:

6.88

IP(EA), eV:

 -9.11(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-(prop-2-enoylamino)phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=NC=C2)OC3CC(N(C3)C(=O)C(CC(=O)N4CC5CC4C(=O)O5)NC(=O)OC(C)(C)C)C(=O)NC6(CC6C=C)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations