Geometry & MOs

Info

ID:

161339

PubChem CID:

57391385

Reduced:

ClO3N5C37H46 (1)

Stoich.:

AB3C5D37E46 (1)

Weight, g/mol:

627.358469

ΔHf, kcal/mol:

-89.75

Dipole, Da:

4.4

IP(EA), eV:

 -9.27(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-fluorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)CCNCC5=CC=C(C=C5)Cl)NC

DOS

IR

Vibrations