Geometry & MOs

Info

ID:

186049

PubChem CID:

77383966

Reduced:

O3N7C35H39 (1)

Stoich.:

A3B7C35D39 (1)

Weight, g/mol:

638.342798

ΔHf, kcal/mol:

-44.11

Dipole, Da:

2.89

IP(EA), eV:

 -8.69(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[[6-(cyclohexylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate

Drug info:

PubChemData

Smile

CCCC(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)C=C(C=C5)C6=CN=C(N6)C7CCCN7)NC(=O)OC

DOS

IR

Vibrations