Geometry & MOs

Info

ID:

318986

PubChem CID:

126654056

Reduced:

BrO3N8H23C28 (1)

Stoich.:

AB3C8D23E28 (1)

Weight, g/mol:

581.09348

ΔHf, kcal/mol:

75.96

Dipole, Da:

7.45

IP(EA), eV:

 -9.31(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[(2S,4R)-2-[(6-bromopyridin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC(=O)C1=NN(C2=C1C=C(C=C2)C3=CN4C(=CC=N4)N=C3)CC(=O)N5[C@@H]6C[C@@H]6C[C@H]5C(=O)NC7=NC(=CC=C7)Br

DOS

IR

Vibrations