Geometry & MOs

Info

ID:

140872

PubChem CID:

52775324

Reduced:

N3O5C26H27 (1)

Stoich.:

A3B5C26D27 (1)

Weight, g/mol:

461.195071

ΔHf, kcal/mol:

-144.38

Dipole, Da:

4.96

IP(EA), eV:

 -9.16(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S)-3-[[3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoyl]amino]-3-(4-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](CC(=O)OC)NC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4CC=CC[C@@H]4C(=O)N3

DOS

IR

Vibrations