Geometry & MOs

Info

ID:

133998

PubChem CID:

51624716

Reduced:

N4O5C22H35 (1)

Stoich.:

A4B5C22D35 (1)

Weight, g/mol:

438.224261

ΔHf, kcal/mol:

-167.25

Dipole, Da:

7.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753617

Charge, e:

 2

Chem-info

IUPAC name:

3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-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

COC[C@H]1CCCN1C(=O)CC[C@@H]2CNC(=O)[C@H]3[NH+]2C[C@H](C3)NCC4=CC=C(O4)CO

DOS

IR

Vibrations