Geometry & MOs

Info

ID:

219962

PubChem CID:

85165090

Reduced:

BrO4N6H27C31 (1)

Stoich.:

AB4C6D27E31 (1)

Weight, g/mol:

623.183855

ΔHf, kcal/mol:

180.52

Dipole, Da:

6.46

IP(EA), eV:

 -9.01(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[2-[3-[[2-(2-hydroxysulfanylethyl)-1-methylidene-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-4-yl]methyl]indol-1-yl]-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

C1C(N(C2C(C(NN2)C3=CC=C(C=C3)Br)N=C1C4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=CC=C5)C6=CC=C(C=C6)[N+](=O)[O-]

DOS

IR

Vibrations