Geometry & MOs

Info

ID:

313881

PubChem CID:

126618523

Reduced:

F2N4O5H22C25 (1)

Stoich.:

A2B4C5D22E25 (1)

Weight, g/mol:

600.104575

ΔHf, kcal/mol:

-200.23

Dipole, Da:

2.06

IP(EA), eV:

 -9.13(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-5-carboxylate

Drug info:

PubChemData

Smile

CC(=O)C1=NN(C2=CC=CC=C21)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)/C=C/C(=O)O)F

DOS

IR

Vibrations