Geometry & MOs

Info

ID:

324870

PubChem CID:

126678513

Reduced:

BrFN2O4C18H22 (1)

Stoich.:

ABC2D4E18F22 (1)

Weight, g/mol:

541.281281

ΔHf, kcal/mol:

-205.13

Dipole, Da:

4.36

IP(EA), eV:

 -9.71(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]isoquinoline-7-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)OC)NC(=O)C2=C(C=C(C=C2)Br)F

DOS

IR

Vibrations