Geometry & MOs

Info

ID:

80063

PubChem CID:

49832626

Reduced:

BrO2N7C30H34 (1)

Stoich.:

AB2C7D30E34 (1)

Weight, g/mol:

445.191403

ΔHf, kcal/mol:

51.13

Dipole, Da:

10.32

IP(EA), eV:

 -7.95(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)OC5=CC6=C(C=CC=N6)C=C5)Br)OC

DOS

IR

Vibrations