Geometry & MOs

Info

ID:

44638

PubChem CID:

10504570

Reduced:

O3C31H50 (1)

Stoich.:

A3B31C50 (1)

Weight, g/mol:

471.150246

ΔHf, kcal/mol:

-193.83

Dipole, Da:

3.23

IP(EA), eV:

 -9.25(0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[(6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC4C(=CC[C@@H]5[C@@](C4=O)(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC)C

DOS

IR

Vibrations