Geometry & MOs

Info

ID:

170036

PubChem CID:

75185781

Reduced:

N5O6H28C30 (1)

Stoich.:

A5B6C28D30 (1)

Weight, g/mol:

565.278801

ΔHf, kcal/mol:

-134.66

Dipole, Da:

3.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.081394

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetate

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)CNC(=O)CCCCN3C(=O)C4C=CC=CC4=[N+](C3=O)CC5=CC(=O)N6C=CC=CC6=N5

DOS

IR

Vibrations