Geometry & MOs

Info

ID:

148946

PubChem CID:

53788616

Reduced:

O5N7C35H44 (1)

Stoich.:

A5B7C35D44 (1)

Weight, g/mol:

641.266105

ΔHf, kcal/mol:

-82.09

Dipole, Da:

4.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753686

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[4-[2-[3-(diaminomethylidene)-6-oxocyclohexa-1,4-dien-1-yl]oxy-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoropyridin-4-yl]oxypiperidin-1-yl]-2-methylpropanoate

Drug info:

PubChemData

Smile

CC(C)(C)ON(C=O)C(C)(C)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)NC3=CN(C=N3)CC[N+]4(CCCC4=O)C5=CC=CC=C5

DOS

IR

Vibrations