Geometry & MOs

Info

ID:

134403

PubChem CID:

51691765

Reduced:

O3N5H24C26 (1)

Stoich.:

A3B5C24D26 (1)

Weight, g/mol:

416.199445

ΔHf, kcal/mol:

0.28

Dipole, Da:

1.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.128015

Charge, e:

 2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)CN2C(=O)[N+]3=C(N2)C(=NC4=CC=CC=C43)OC5=CC(=CC(=C5)C)C

DOS

IR

Vibrations