Geometry & MOs

Info

ID:

136050

PubChem CID:

51971324

Reduced:

FN2O6H20C23 (1)

Stoich.:

AB2C6D20E23 (1)

Weight, g/mol:

427.129884

ΔHf, kcal/mol:

-177.05

Dipole, Da:

9.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.858670

Charge, e:

 0

Chem-info

IUPAC name:

(3aR)-N-(3-chloro-4-methoxyphenyl)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)[C@@H]2CC(=O)NC3=C2N(C=C3C(=O)[O-])C4=CC=C(C=C4)F

DOS

IR

Vibrations