Geometry & MOs

Info

ID:

161948

PubChem CID:

57393146

Reduced:

OSF2N3H13C18 (1)

Stoich.:

ABC2D3E13F18 (1)

Weight, g/mol:

643.328918

ΔHf, kcal/mol:

-20.14

Dipole, Da:

7.35

IP(EA), eV:

 -9.27(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3-chlorophenyl)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

C1C(N(N=C1C2=CC=C(C=C2)F)C3=NC(=O)CS3)C4=CC=C(C=C4)F

DOS

IR

Vibrations