Geometry & MOs

Info

ID:

448708

PubChem CID:

135292914

Reduced:

NO3C43H87 (1)

Stoich.:

AB3C43D87 (1)

Weight, g/mol:

608.26104

ΔHf, kcal/mol:

-280.45

Dipole, Da:

2.89

IP(EA), eV:

 -9.18(1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[4-[[4-[2-[7-(2-methoxy-2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O/N=C/CCC(C)(C)OCCC(C)(C)OC

DOS

IR

Vibrations