Geometry & MOs

Info

ID:

80528

PubChem CID:

49834951

Reduced:

N7O13C40H57 (1)

Stoich.:

A7B13C40D57 (1)

Weight, g/mol:

461.161853

ΔHf, kcal/mol:

-472.17

Dipole, Da:

3.58

IP(EA), eV:

 -8.83(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[5-[[[(3S)-1-[(4R)-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC.C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N

DOS

IR

Vibrations