Geometry & MOs

Info

ID:

226221

PubChem CID:

87350174

Reduced:

N14O14C53H78 (1)

Stoich.:

A14B14C53D78 (1)

Weight, g/mol:

670.105165

ΔHf, kcal/mol:

-575.71

Dipole, Da:

12.58

IP(EA), eV:

 -9.16(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-2-N-[2-methyl-4-[[3-(1,1,2,2,2-pentafluoroethyl)-5-(2,2,2-trifluoroacetyl)pyrazol-1-yl]methyl]phenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N.CC(C(=O)O)N

DOS

IR

Vibrations