Geometry & MOs

Info

ID:

170032

PubChem CID:

75185549

Reduced:

ClN4O6H24C25 (1)

Stoich.:

AB4C6D24E25 (1)

Weight, g/mol:

461.182495

ΔHf, kcal/mol:

-161.36

Dipole, Da:

6.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.087824

Charge, e:

 1

Chem-info

IUPAC name:

N-(furan-2-ylmethyl)-3-[1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C[N+]2=C3C=CC=CC3C(=O)N(C2=O)CCC(=O)NCC4=CC=CO4)Cl

DOS

IR

Vibrations