Geometry & MOs

Info

ID:

141322

PubChem CID:

52860625

Reduced:

O3N6C25H26 (1)

Stoich.:

A3B6C25D26 (1)

Weight, g/mol:

458.206639

ΔHf, kcal/mol:

-10.75

Dipole, Da:

2.8

IP(EA), eV:

 -9.11(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1R)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=NN=C2N1C=CC=C2)NC(=O)C3=CC(=CC=C3)N4C(=O)[C@H]5CC=CC[C@@H]5C(=O)N4

DOS

IR

Vibrations