Geometry & MOs

Info

ID:

170008

PubChem CID:

75180459

Reduced:

O5C12H12 (3)

Stoich.:

A5B12C12 (3)

Weight, g/mol:

513.134986

ΔHf, kcal/mol:

-505.5

Dipole, Da:

5.53

IP(EA), eV:

 -8.62(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C(=O)C(COC(=O)C2=CC=C(C=C2)O)OC3=C(C=C(C=C3OC)C(C(COC(=O)C4=CC=C(C=C4)O)O)O)OC)OC)O

DOS

IR

Vibrations