Geometry & MOs

Info

ID:

317548

PubChem CID:

126643239

Reduced:

ClO3N6H29C30 (1)

Stoich.:

AB3C6D29E30 (1)

Weight, g/mol:

669.11469

ΔHf, kcal/mol:

2.15

Dipole, Da:

9.08

IP(EA), eV:

 -8.9(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-5-fluoropyridin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetate

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4[C@@H](C[C@@]5([C@H]4C5)C)C(=O)NCC6=CC(=CC=C6)Cl

DOS

IR

Vibrations